2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C30H29N7O2 — CID 142326009

IUPAC2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCc1cc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)ccc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C30H29N7O2/c1-18-11-21(3-5-25(18)19-4-6-27-20(12-19)7-9-32-27)30(39)37-10-8-24(17-37)35-29(38)26-13-22(14-33-28(26)31)23-15-34-36(2)16-23/h3-7,9,11-16,24,32H,8,10,17H2,1-2H3,(H2,31,33)(H,35,38)/t24-/m1/s1
InChIKeyMTTINYGVYUPMBV-XMMPIXPASA-N
MW519.61 g/mol
LogP4.17
Rot. Bonds5

About 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142326009) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID142326009
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCc1cc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)ccc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C30H29N7O2/c1-18-11-21(3-5-25(18)19-4-6-27-20(12-19)7-9-32-27)30(39)37-10-8-24(17-37)35-29(38)26-13-22(14-33-28(26)31)23-15-34-36(2)16-23/h3-7,9,11-16,24,32H,8,10,17H2,1-2H3,(H2,31,33)(H,35,38)/t24-/m1/s1
InChIKeyMTTINYGVYUPMBV-XMMPIXPASA-N
XLogP4.17
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142326009) is 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cc1cc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)ccc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is MTTINYGVYUPMBV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H29N7O2/c1-18-11-21(3-5-25(18)19-4-6-27-20(12-19)7-9-32-27)30(39)37-10-8-24(17-37)35-29(38)26-13-22(14-33-28(26)31)23-15-34-36(2)16-23/h3-7,9,11-16,24,32H,8,10,17H2,1-2H3,(H2,31,33)(H,35,38)/t24-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-(1H-indol-5-yl)-3-methylbenzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142326009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).