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

C23H23F2N7O3 — CID 129261140

IUPACN-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C23H23F2N7O3/c1-13-8-15(16-9-19(27-11-26-16)30-21(33)14-2-3-14)4-5-17(13)35-18-6-7-32(10-23(18,24)25)22(34)20-28-12-29-31-20/h4-5,8-9,11-12,14,18H,2-3,6-7,10H2,1H3,(H,28,29,31)(H,26,27,30,33)/t18-/m0/s1
InChIKeyWDGZMEUVQLCBSV-SFHVURJKSA-N
MW483.48 g/mol
LogP2.85
Rot. Bonds6

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

N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129261140) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129261140
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC NameN-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(C(=O)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C23H23F2N7O3/c1-13-8-15(16-9-19(27-11-26-16)30-21(33)14-2-3-14)4-5-17(13)35-18-6-7-32(10-23(18,24)25)22(34)20-28-12-29-31-20/h4-5,8-9,11-12,14,18H,2-3,6-7,10H2,1H3,(H,28,29,31)(H,26,27,30,33)/t18-/m0/s1
InChIKeyWDGZMEUVQLCBSV-SFHVURJKSA-N
XLogP2.85
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129261140) is N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is 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-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is WDGZMEUVQLCBSV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-13-8-15(16-9-19(27-11-26-16)30-21(33)14-2-3-14)4-5-17(13)35-18-6-7-32(10-23(18,24)25)22(34)20-28-12-29-31-20/h4-5,8-9,11-12,14,18H,2-3,6-7,10H2,1H3,(H,28,29,31)(H,26,27,30,33)/t18-/m0/s1.
What are the key properties of N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 483.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129261140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).