4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide

C30H37F4N7O3 — CID 170193090

IUPAC4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(CC(CCF)CCF)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C30H37F4N7O3/c31-12-7-17(8-13-32)15-23(42)37-24(18-1-2-18)21-9-14-41-16-22(36-29(41)35-21)25(20-5-10-30(33,34)11-6-20)38-28(43)27-26(19-3-4-19)39-44-40-27/h9,14,16-20,24-25H,1-8,10-13,15H2,(H,37,42)(H,38,43)/t24-,25+/m1/s1
InChIKeyIAWBVWPMGKHLCN-RPBOFIJWSA-N
MW619.66 g/mol
LogP5.58
Rot. Bonds14

About 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170193090) has the molecular formula C30H37F4N7O3 and a molecular weight of 619.66 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID170193090
Molecular FormulaC30H37F4N7O3
Molecular Weight619.66 g/mol
Exact Mass619.29
IUPAC Name4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(CC(CCF)CCF)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1
InChIInChI=1S/C30H37F4N7O3/c31-12-7-17(8-13-32)15-23(42)37-24(18-1-2-18)21-9-14-41-16-22(36-29(41)35-21)25(20-5-10-30(33,34)11-6-20)38-28(43)27-26(19-3-4-19)39-44-40-27/h9,14,16-20,24-25H,1-8,10-13,15H2,(H,37,42)(H,38,43)/t24-,25+/m1/s1
InChIKeyIAWBVWPMGKHLCN-RPBOFIJWSA-N
XLogP5.58
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (CID 170193090) is 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is O=C(CC(CCF)CCF)N[C@@H](c1ccn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1.
What is the InChIKey of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is IAWBVWPMGKHLCN-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H37F4N7O3/c31-12-7-17(8-13-32)15-23(42)37-24(18-1-2-18)21-9-14-41-16-22(36-29(41)35-21)25(20-5-10-30(33,34)11-6-20)38-28(43)27-26(19-3-4-19)39-44-40-27/h9,14,16-20,24-25H,1-8,10-13,15H2,(H,37,42)(H,38,43)/t24-,25+/m1/s1.
What are the key properties of 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?
4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 619.66 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[5-fluoro-3-(2-fluoroethyl)pentanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170193090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).