2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide

C27H30FN3O3 — CID 126644025

IUPAC2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CO)c(F)c3)cnc2N)cc1C
InChIInChI=1S/C27H30FN3O3/c1-16-6-7-18(10-17(16)2)15-34-25-5-3-4-24(25)31-27(33)22-11-21(13-30-26(22)29)19-8-9-20(14-32)23(28)12-19/h6-13,24-25,32H,3-5,14-15H2,1-2H3,(H2,29,30)(H,31,33)/t24-,25-/m0/s1
InChIKeyOGPWQEYTFABXQI-DQEYMECFSA-N
MW463.55 g/mol
LogP4.45
Rot. Bonds7

About 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide (PubChem CID 126644025) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide
PubChem CID126644025
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CO)c(F)c3)cnc2N)cc1C
InChIInChI=1S/C27H30FN3O3/c1-16-6-7-18(10-17(16)2)15-34-25-5-3-4-24(25)31-27(33)22-11-21(13-30-26(22)29)19-8-9-20(14-32)23(28)12-19/h6-13,24-25,32H,3-5,14-15H2,1-2H3,(H2,29,30)(H,31,33)/t24-,25-/m0/s1
InChIKeyOGPWQEYTFABXQI-DQEYMECFSA-N
XLogP4.45
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide (CID 126644025) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CO)c(F)c3)cnc2N)cc1C.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is OGPWQEYTFABXQI-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-16-6-7-18(10-17(16)2)15-34-25-5-3-4-24(25)31-27(33)22-11-21(13-30-26(22)29)19-8-9-20(14-32)23(28)12-19/h6-13,24-25,32H,3-5,14-15H2,1-2H3,(H2,29,30)(H,31,33)/t24-,25-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[3-fluoro-4-(hydroxymethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).