2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C36H41N7O3 — CID 171524842

IUPAC2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CC(C(=O)NC2Cc3ccc(-c4ccc(CO[C@H]5CCC[C@@H]5NC(=O)c5cc(-c6cnn(C)c6)cnc5N)cc4)cc3C2)C1
InChIInChI=1S/C36H41N7O3/c1-42-18-29(19-42)35(44)40-30-13-25-11-10-24(12-26(25)14-30)23-8-6-22(7-9-23)21-46-33-5-3-4-32(33)41-36(45)31-15-27(16-38-34(31)37)28-17-39-43(2)20-28/h6-12,15-17,20,29-30,32-33H,3-5,13-14,18-19,21H2,1-2H3,(H2,37,38)(H,40,44)(H,41,45)/t30?,32-,33-/m0/s1
InChIKeyKXDVMOJTJLWSAT-OUGUWIJHSA-N
MW619.77 g/mol
LogP3.74
Rot. Bonds9

About 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 171524842) has the molecular formula C36H41N7O3 and a molecular weight of 619.77 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID171524842
Molecular FormulaC36H41N7O3
Molecular Weight619.77 g/mol
Exact Mass619.33
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CC(C(=O)NC2Cc3ccc(-c4ccc(CO[C@H]5CCC[C@@H]5NC(=O)c5cc(-c6cnn(C)c6)cnc5N)cc4)cc3C2)C1
InChIInChI=1S/C36H41N7O3/c1-42-18-29(19-42)35(44)40-30-13-25-11-10-24(12-26(25)14-30)23-8-6-22(7-9-23)21-46-33-5-3-4-32(33)41-36(45)31-15-27(16-38-34(31)37)28-17-39-43(2)20-28/h6-12,15-17,20,29-30,32-33H,3-5,13-14,18-19,21H2,1-2H3,(H2,37,38)(H,40,44)(H,41,45)/t30?,32-,33-/m0/s1
InChIKeyKXDVMOJTJLWSAT-OUGUWIJHSA-N
XLogP3.74
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 171524842) is 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CC(C(=O)NC2Cc3ccc(-c4ccc(CO[C@H]5CCC[C@@H]5NC(=O)c5cc(-c6cnn(C)c6)cnc5N)cc4)cc3C2)C1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is KXDVMOJTJLWSAT-OUGUWIJHSA-N. The full InChI is InChI=1S/C36H41N7O3/c1-42-18-29(19-42)35(44)40-30-13-25-11-10-24(12-26(25)14-30)23-8-6-22(7-9-23)21-46-33-5-3-4-32(33)41-36(45)31-15-27(16-38-34(31)37)28-17-39-43(2)20-28/h6-12,15-17,20,29-30,32-33H,3-5,13-14,18-19,21H2,1-2H3,(H2,37,38)(H,40,44)(H,41,45)/t30?,32-,33-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 619.77 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[2-[(1-methylazetidine-3-carbonyl)amino]-2,3-dihydro-1H-inden-5-yl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171524842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).