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

C23H25F2N7O2 — CID 129261151

IUPACN-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(Cc2ncn[nH]2)CC1(F)F
InChIInChI=1S/C23H25F2N7O2/c1-14-8-16(17-9-20(27-12-26-17)30-22(33)15-2-3-15)4-5-18(14)34-19-6-7-32(11-23(19,24)25)10-21-28-13-29-31-21/h4-5,8-9,12-13,15,19H,2-3,6-7,10-11H2,1H3,(H,28,29,31)(H,26,27,30,33)/t19-/m0/s1
InChIKeyRISIMOXYIOLCSQ-IBGZPJMESA-N
MW469.50 g/mol
LogP3.21
Rot. Bonds7

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

N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129261151) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)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-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129261151
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC NameN-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(Cc2ncn[nH]2)CC1(F)F
InChIInChI=1S/C23H25F2N7O2/c1-14-8-16(17-9-20(27-12-26-17)30-22(33)15-2-3-15)4-5-18(14)34-19-6-7-32(11-23(19,24)25)10-21-28-13-29-31-21/h4-5,8-9,12-13,15,19H,2-3,6-7,10-11H2,1H3,(H,28,29,31)(H,26,27,30,33)/t19-/m0/s1
InChIKeyRISIMOXYIOLCSQ-IBGZPJMESA-N
XLogP3.21
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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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-triazol-5-ylmethyl)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-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide (CID 129261151) is N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)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-triazol-5-ylmethyl)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-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(-c2cc(NC(=O)C3CC3)ncn2)ccc1O[C@H]1CCN(Cc2ncn[nH]2)CC1(F)F.
What is the InChIKey of N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is RISIMOXYIOLCSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-14-8-16(17-9-20(27-12-26-17)30-22(33)15-2-3-15)4-5-18(14)34-19-6-7-32(11-23(19,24)25)10-21-28-13-29-31-21/h4-5,8-9,12-13,15,19H,2-3,6-7,10-11H2,1H3,(H,28,29,31)(H,26,27,30,33)/t19-/m0/s1.
What are the key properties of N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 469.50 g/mol, XLogP of 3.21, 7 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-triazol-5-ylmethyl)piperidin-4-yl]oxy-3-methylphenyl]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129261151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).