benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate

C24H26F2N4O2 — CID 146365334

IUPACbenzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26F2N4O2/c1-15-7-8-17(13-30(15)23(31)32-14-16-5-3-2-4-6-16)29-20-9-10-27-22-21(20)18(12-28-22)19-11-24(19,25)26/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H2,27,28,29)/t15-,17+,19?/m0/s1
InChIKeyYRDCHGNKWZBVME-NADDXPSSSA-N
MW440.49 g/mol
LogP5.29
Rot. Bonds5

About benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate

benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 146365334) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID146365334
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Namebenzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H26F2N4O2/c1-15-7-8-17(13-30(15)23(31)32-14-16-5-3-2-4-6-16)29-20-9-10-27-22-21(20)18(12-28-22)19-11-24(19,25)26/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H2,27,28,29)/t15-,17+,19?/m0/s1
InChIKeyYRDCHGNKWZBVME-NADDXPSSSA-N
XLogP5.29
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

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[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
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CID 44546689
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US10799507, Example 149
CID 148813371
2-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)morpholine
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CID 155513757
benzyl N-[3-ethyl-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-3-yl]carbamate
CID 58293102
1-[3-[7-[4-Amino-6-(methoxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
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benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate (CID 146365334) is benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@@H](Nc2ccnc3[nH]cc(C4CC4(F)F)c23)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is YRDCHGNKWZBVME-NADDXPSSSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-15-7-8-17(13-30(15)23(31)32-14-16-5-3-2-4-6-16)29-20-9-10-27-22-21(20)18(12-28-22)19-11-24(19,25)26/h2-6,9-10,12,15,17,19H,7-8,11,13-14H2,1H3,(H2,27,28,29)/t15-,17+,19?/m0/s1.
What are the key properties of benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate?
benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-[[3-(2,2-difluorocyclopropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 146365334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).