1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone

C23H31F2N5O2 — CID 139319781

IUPAC1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)c2)C1
InChIInChI=1S/C23H31F2N5O2/c1-16-7-11-30(28-16)22-13-18(15-32-20-4-3-10-29(14-20)17(2)31)12-21(27-22)26-19-5-8-23(24,25)9-6-19/h7,11-13,19-20H,3-6,8-10,14-15H2,1-2H3,(H,26,27)
InChIKeySJIAFAYIGMMUJU-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.09
Rot. Bonds6

About 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone

1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone (PubChem CID 139319781) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone
PubChem CID139319781
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)c2)C1
InChIInChI=1S/C23H31F2N5O2/c1-16-7-11-30(28-16)22-13-18(15-32-20-4-3-10-29(14-20)17(2)31)12-21(27-22)26-19-5-8-23(24,25)9-6-19/h7,11-13,19-20H,3-6,8-10,14-15H2,1-2H3,(H,26,27)
InChIKeySJIAFAYIGMMUJU-UHFFFAOYSA-N
XLogP4.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone (CID 139319781) is 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone is CC(=O)N1CCCC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)c2)C1.
What is the InChIKey of 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone?
The InChIKey is SJIAFAYIGMMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-16-7-11-30(28-16)22-13-18(15-32-20-4-3-10-29(14-20)17(2)31)12-21(27-22)26-19-5-8-23(24,25)9-6-19/h7,11-13,19-20H,3-6,8-10,14-15H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone?
1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone has a molecular weight of 447.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 139319781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).