4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide

C25H25F2N5O2 — CID 134817226

IUPAC4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)N[C@@H]4CCCC[C@H]4O)c4c(F)cc(F)cc43)cn2)cn1
InChIInChI=1S/C25H25F2N5O2/c1-31-13-16(11-29-31)20-7-6-15(10-28-20)12-32-14-18(24-19(27)8-17(26)9-22(24)32)25(34)30-21-4-2-3-5-23(21)33/h6-11,13-14,21,23,33H,2-5,12H2,1H3,(H,30,34)/t21-,23-/m1/s1
InChIKeyZZMZFDCJQBUOOI-FYYLOGMGSA-N
MW465.50 g/mol
LogP3.80
Rot. Bonds5

About 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide

4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide (PubChem CID 134817226) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide
PubChem CID134817226
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)N[C@@H]4CCCC[C@H]4O)c4c(F)cc(F)cc43)cn2)cn1
InChIInChI=1S/C25H25F2N5O2/c1-31-13-16(11-29-31)20-7-6-15(10-28-20)12-32-14-18(24-19(27)8-17(26)9-22(24)32)25(34)30-21-4-2-3-5-23(21)33/h6-11,13-14,21,23,33H,2-5,12H2,1H3,(H,30,34)/t21-,23-/m1/s1
InChIKeyZZMZFDCJQBUOOI-FYYLOGMGSA-N
XLogP3.80
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide?
The IUPAC name of 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide (CID 134817226) is 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide is Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@@H]4CCCC[C@H]4O)c4c(F)cc(F)cc43)cn2)cn1.
What is the InChIKey of 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide?
The InChIKey is ZZMZFDCJQBUOOI-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-31-13-16(11-29-31)20-7-6-15(10-28-20)12-32-14-18(24-19(27)8-17(26)9-22(24)32)25(34)30-21-4-2-3-5-23(21)33/h6-11,13-14,21,23,33H,2-5,12H2,1H3,(H,30,34)/t21-,23-/m1/s1.
What are the key properties of 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide?
4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 134817226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).