2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C28H30N6O2 — CID 126644600

IUPAC2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(N)cc4)cc3)c2)cn1
InChIInChI=1S/C28H30N6O2/c1-34-16-22(15-32-34)21-13-24(27(30)31-14-21)28(35)33-25-3-2-4-26(25)36-17-18-5-7-19(8-6-18)20-9-11-23(29)12-10-20/h5-16,25-26H,2-4,17,29H2,1H3,(H2,30,31)(H,33,35)/t25-,26-/m0/s1
InChIKeyPQQFLTQOZZVHDK-UIOOFZCWSA-N
MW482.59 g/mol
LogP4.18
Rot. Bonds7

About 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644600) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644600
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(N)cc4)cc3)c2)cn1
InChIInChI=1S/C28H30N6O2/c1-34-16-22(15-32-34)21-13-24(27(30)31-14-21)28(35)33-25-3-2-4-26(25)36-17-18-5-7-19(8-6-18)20-9-11-23(29)12-10-20/h5-16,25-26H,2-4,17,29H2,1H3,(H2,30,31)(H,33,35)/t25-,26-/m0/s1
InChIKeyPQQFLTQOZZVHDK-UIOOFZCWSA-N
XLogP4.18
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644600) is 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(N)cc4)cc3)c2)cn1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is PQQFLTQOZZVHDK-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-34-16-22(15-32-34)21-13-24(27(30)31-14-21)28(35)33-25-3-2-4-26(25)36-17-18-5-7-19(8-6-18)20-9-11-23(29)12-10-20/h5-16,25-26H,2-4,17,29H2,1H3,(H2,30,31)(H,33,35)/t25-,26-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-(4-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).