N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

C23H20F2N8O3 — CID 129243981

IUPACN-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C23H20F2N8O3/c24-23(25)10-33(22(35)20-29-12-30-32-20)6-5-18(23)36-17-4-3-14(7-15(17)9-26)16-8-19(28-11-27-16)31-21(34)13-1-2-13/h3-4,7-8,11-13,18H,1-2,5-6,10H2,(H,29,30,32)(H,27,28,31,34)/t18-/m0/s1
InChIKeyNKFGWNAOJNTBGK-SFHVURJKSA-N
MW494.46 g/mol
LogP2.41
Rot. Bonds6

About N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129243981) has the molecular formula C23H20F2N8O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129243981
Molecular FormulaC23H20F2N8O3
Molecular Weight494.46 g/mol
Exact Mass494.16
IUPAC NameN-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESN#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C23H20F2N8O3/c24-23(25)10-33(22(35)20-29-12-30-32-20)6-5-18(23)36-17-4-3-14(7-15(17)9-26)16-8-19(28-11-27-16)31-21(34)13-1-2-13/h3-4,7-8,11-13,18H,1-2,5-6,10H2,(H,29,30,32)(H,27,28,31,34)/t18-/m0/s1
InChIKeyNKFGWNAOJNTBGK-SFHVURJKSA-N
XLogP2.41
TPSA149.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129243981) is N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is N#Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F.
What is the InChIKey of N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is NKFGWNAOJNTBGK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F2N8O3/c24-23(25)10-33(22(35)20-29-12-30-32-20)6-5-18(23)36-17-4-3-14(7-15(17)9-26)16-8-19(28-11-27-16)31-21(34)13-1-2-13/h3-4,7-8,11-13,18H,1-2,5-6,10H2,(H,29,30,32)(H,27,28,31,34)/t18-/m0/s1.
What are the key properties of N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 494.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129243981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).