(2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide

C25H32F2N4O3 — CID 54496563

IUPAC(2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
SMILESCOc1cc(N)nc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)C3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C25H32F2N4O3/c1-34-21-13-20(29-22(28)14-21)16-31-11-8-19(9-12-31)30-23(32)25(33,17-5-3-2-4-6-17)18-7-10-24(26,27)15-18/h2-6,13-14,18-19,33H,7-12,15-16H2,1H3,(H2,28,29)(H,30,32)/t18?,25-/m0/s1
InChIKeyXZNFHKSTSUDHAB-LYIYLXCWSA-N
MW474.55 g/mol
LogP3.08
Rot. Bonds7

About (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide

(2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide (PubChem CID 54496563) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
PubChem CID54496563
Molecular FormulaC25H32F2N4O3
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name(2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
SMILESCOc1cc(N)nc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)C3CCC(F)(F)C3)CC2)c1
InChIInChI=1S/C25H32F2N4O3/c1-34-21-13-20(29-22(28)14-21)16-31-11-8-19(9-12-31)30-23(32)25(33,17-5-3-2-4-6-17)18-7-10-24(26,27)15-18/h2-6,13-14,18-19,33H,7-12,15-16H2,1H3,(H2,28,29)(H,30,32)/t18?,25-/m0/s1
InChIKeyXZNFHKSTSUDHAB-LYIYLXCWSA-N
XLogP3.08
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide (CID 54496563) is (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide is COc1cc(N)nc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)C3CCC(F)(F)C3)CC2)c1.
What is the InChIKey of (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?
The InChIKey is XZNFHKSTSUDHAB-LYIYLXCWSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-34-21-13-20(29-22(28)14-21)16-31-11-8-19(9-12-31)30-23(32)25(33,17-5-3-2-4-6-17)18-7-10-24(26,27)15-18/h2-6,13-14,18-19,33H,7-12,15-16H2,1H3,(H2,28,29)(H,30,32)/t18?,25-/m0/s1.
What are the key properties of (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide?
(2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide has a molecular weight of 474.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[(6-amino-4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 54496563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).