2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C34H33FN8O2 — CID 142325380

IUPAC2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN(c1ccc(-c2ccc(C(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)cc1)c1ccc(N)cc1F
InChIInChI=1S/C34H33FN8O2/c1-41-19-25(18-39-41)24-15-29(32(37)38-17-24)33(44)40-27-13-14-43(20-27)34(45)23-5-3-21(4-6-23)22-7-10-28(11-8-22)42(2)31-12-9-26(36)16-30(31)35/h3-12,15-19,27H,13-14,20,36H2,1-2H3,(H2,37,38)(H,40,44)/t27-/m1/s1
InChIKeyBQYCDJLVUQGHKO-HHHXNRCGSA-N
MW604.69 g/mol
LogP4.86
Rot. Bonds7

About 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325380) has the molecular formula C34H33FN8O2 and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID142325380
Molecular FormulaC34H33FN8O2
Molecular Weight604.69 g/mol
Exact Mass604.27
IUPAC Name2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN(c1ccc(-c2ccc(C(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)cc1)c1ccc(N)cc1F
InChIInChI=1S/C34H33FN8O2/c1-41-19-25(18-39-41)24-15-29(32(37)38-17-24)33(44)40-27-13-14-43(20-27)34(45)23-5-3-21(4-6-23)22-7-10-28(11-8-22)42(2)31-12-9-26(36)16-30(31)35/h3-12,15-19,27H,13-14,20,36H2,1-2H3,(H2,37,38)(H,40,44)/t27-/m1/s1
InChIKeyBQYCDJLVUQGHKO-HHHXNRCGSA-N
XLogP4.86
TPSA135.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325380) is 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN(c1ccc(-c2ccc(C(=O)N3CC[C@@H](NC(=O)c4cc(-c5cnn(C)c5)cnc4N)C3)cc2)cc1)c1ccc(N)cc1F.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is BQYCDJLVUQGHKO-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33FN8O2/c1-41-19-25(18-39-41)24-15-29(32(37)38-17-24)33(44)40-27-13-14-43(20-27)34(45)23-5-3-21(4-6-23)22-7-10-28(11-8-22)42(2)31-12-9-26(36)16-30(31)35/h3-12,15-19,27H,13-14,20,36H2,1-2H3,(H2,37,38)(H,40,44)/t27-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 604.69 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-[4-(4-amino-2-fluoro-N-methylanilino)phenyl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).