N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide

C29H34F4N8O2 — CID 166822374

IUPACN-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(C[C@H]1CC1(F)F)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C29H34F4N8O2/c30-28(31)8-5-18(6-9-28)24(39-26(43)25-34-15-35-41(25)13-16-1-2-16)21-14-40-10-7-20(36-27(40)37-21)23(17-3-4-17)38-22(42)11-19-12-29(19,32)33/h7,10,14-19,23-24H,1-6,8-9,11-13H2,(H,38,42)(H,39,43)/t19-,23+,24-/m0/s1
InChIKeyWXRJAEICOAKSRV-IEXUWNMDSA-N
MW602.64 g/mol
LogP4.64
Rot. Bonds11

About N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 166822374) has the molecular formula C29H34F4N8O2 and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide
PubChem CID166822374
Molecular FormulaC29H34F4N8O2
Molecular Weight602.64 g/mol
Exact Mass602.27
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(C[C@H]1CC1(F)F)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C29H34F4N8O2/c30-28(31)8-5-18(6-9-28)24(39-26(43)25-34-15-35-41(25)13-16-1-2-16)21-14-40-10-7-20(36-27(40)37-21)23(17-3-4-17)38-22(42)11-19-12-29(19,32)33/h7,10,14-19,23-24H,1-6,8-9,11-13H2,(H,38,42)(H,39,43)/t19-,23+,24-/m0/s1
InChIKeyWXRJAEICOAKSRV-IEXUWNMDSA-N
XLogP4.64
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide 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

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone
CID 139481989
[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 155441542
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1H-imidazol-2-yl)methanone
CID 155441601
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 157030445
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030472
trans-(1R,2R)-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 157030474
2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
CID 157030493
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
CID 157030530
N-[(S)-[7-[cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030554
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(3,3-difluoroazetidin-1-yl)ethyl]triazole-4-carboxamide
CID 157030575
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3-fluoropropyl)triazole-4-carboxamide
CID 157030578
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(trifluoromethyl)cyclopropane-1-carboxamide
CID 157030587

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide (CID 166822374) is N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide is O=C(C[C@H]1CC1(F)F)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3ncnn3CC3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is WXRJAEICOAKSRV-IEXUWNMDSA-N. The full InChI is InChI=1S/C29H34F4N8O2/c30-28(31)8-5-18(6-9-28)24(39-26(43)25-34-15-35-41(25)13-16-1-2-16)21-14-40-10-7-20(36-27(40)37-21)23(17-3-4-17)38-22(42)11-19-12-29(19,32)33/h7,10,14-19,23-24H,1-6,8-9,11-13H2,(H,38,42)(H,39,43)/t19-,23+,24-/m0/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 602.64 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-[[2-[(1S)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166822374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).