N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide

C27H22F3N7O3S — CID 168885648

IUPACN-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2ncc(C(F)F)s2)C[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1
InChIInChI=1S/C27H22F3N7O3S/c1-14(38)36-12-15(34-25(39)27-33-11-22(41-27)23(29)30)8-16(13-36)37-21-9-19(26-31-6-7-40-26)32-10-20(21)35-24(37)17-4-2-3-5-18(17)28/h2-7,9-11,15-16,23H,8,12-13H2,1H3,(H,34,39)/t15-,16+/m1/s1
InChIKeyMLZDQLZIKGPROR-CVEARBPZSA-N
MW581.58 g/mol
LogP4.88
Rot. Bonds6

About N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide

N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide (PubChem CID 168885648) has the molecular formula C27H22F3N7O3S and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
PubChem CID168885648
Molecular FormulaC27H22F3N7O3S
Molecular Weight581.58 g/mol
Exact Mass581.15
IUPAC NameN-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2ncc(C(F)F)s2)C[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1
InChIInChI=1S/C27H22F3N7O3S/c1-14(38)36-12-15(34-25(39)27-33-11-22(41-27)23(29)30)8-16(13-36)37-21-9-19(26-31-6-7-40-26)32-10-20(21)35-24(37)17-4-2-3-5-18(17)28/h2-7,9-11,15-16,23H,8,12-13H2,1H3,(H,34,39)/t15-,16+/m1/s1
InChIKeyMLZDQLZIKGPROR-CVEARBPZSA-N
XLogP4.88
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide (CID 168885648) is N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide is CC(=O)N1C[C@H](NC(=O)c2ncc(C(F)F)s2)C[C@H](n2c(-c3ccccc3F)nc3cnc(-c4ncco4)cc32)C1.
What is the InChIKey of N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is MLZDQLZIKGPROR-CVEARBPZSA-N. The full InChI is InChI=1S/C27H22F3N7O3S/c1-14(38)36-12-15(34-25(39)27-33-11-22(41-27)23(29)30)8-16(13-36)37-21-9-19(26-31-6-7-40-26)32-10-20(21)35-24(37)17-4-2-3-5-18(17)28/h2-7,9-11,15-16,23H,8,12-13H2,1H3,(H,34,39)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide?
N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 581.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-acetyl-5-[2-(2-fluorophenyl)-6-(1,3-oxazol-2-yl)imidazo[4,5-c]pyridin-1-yl]piperidin-3-yl]-5-(difluoromethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).