1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C57H66F6N12O3 — CID 157256065

IUPAC1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C
InChIInChI=1S/3C19H22F2N4O/c3*1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21/h3*3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24)/t11-,12+,14?;11-,12+,14+;11-,12+,14-/m000/s1
InChIKeyAWXFYVLEALUDAY-NAKRLNNQSA-N
MW1081.22 g/mol
LogP10.99
Rot. Bonds12

About 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 157256065) has the molecular formula C57H66F6N12O3 and a molecular weight of 1081.22 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID157256065
Molecular FormulaC57H66F6N12O3
Molecular Weight1081.22 g/mol
Exact Mass1080.53
IUPAC Name1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C
InChIInChI=1S/3C19H22F2N4O/c3*1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21/h3*3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24)/t11-,12+,14?;11-,12+,14+;11-,12+,14-/m000/s1
InChIKeyAWXFYVLEALUDAY-NAKRLNNQSA-N
XLogP10.99
TPSA183.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.22
LogP ≤ 510.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
CID 134456952
US9617258, Example 30
CID 118115507
US11312716, Example 33
CID 122446312
US12297203, Example 73
CID 146343783
US12297203, Example 74
CID 146343904
US20240360157, Example 228
CID 167161425
US20240360157, Example 226
CID 167161430
US20240360157, Example 223
CID 167161473
US20240360157, Example 230
CID 167161474
(2,2-difluorocyclopropyl)-[(3R,4R)-4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 68034655
2-N-[(1R)-1-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,5-diamine
CID 68188551
2-N-[(1R)-1-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,5-diamine
CID 68188562

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 157256065) is 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc([C@H]4CC4(F)F)c23)CC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is AWXFYVLEALUDAY-NAKRLNNQSA-N. The full InChI is InChI=1S/3C19H22F2N4O/c3*1-3-16(26)25-10-12(5-4-11(25)2)24-15-6-7-22-18-17(15)13(9-23-18)14-8-19(14,20)21/h3*3,6-7,9,11-12,14H,1,4-5,8,10H2,2H3,(H2,22,23,24)/t11-,12+,14?;11-,12+,14+;11-,12+,14-/m000/s1.
What are the key properties of 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 1081.22 g/mol, XLogP of 10.99, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[[3-[(1S)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-[(1R)-2,2-difluorocyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).