(4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid

C29H35FN8O4 — CID 163250661

IUPAC(4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid
SMILESCc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CC(O)N(C)CCN(C)C(=O)[C@@H](N)CCC(=O)O)c3)c2)n1
InChIInChI=1S/C29H35FN8O4/c1-18-5-4-6-25(34-18)28-22(15-32-35-28)19-7-8-23(30)21(13-19)20-14-33-38(16-20)17-26(39)36(2)11-12-37(3)29(42)24(31)9-10-27(40)41/h4-8,13-16,24,26,39H,9-12,17,31H2,1-3H3,(H,32,35)(H,40,41)/t24-,26?/m0/s1
InChIKeyJRVSDNNRFPZGOK-QSAPEBAKSA-N
MW578.65 g/mol
LogP2.35
Rot. Bonds13

About (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid

(4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid (PubChem CID 163250661) has the molecular formula C29H35FN8O4 and a molecular weight of 578.65 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid
PubChem CID163250661
Molecular FormulaC29H35FN8O4
Molecular Weight578.65 g/mol
Exact Mass578.28
IUPAC Name(4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid
SMILESCc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CC(O)N(C)CCN(C)C(=O)[C@@H](N)CCC(=O)O)c3)c2)n1
InChIInChI=1S/C29H35FN8O4/c1-18-5-4-6-25(34-18)28-22(15-32-35-28)19-7-8-23(30)21(13-19)20-14-33-38(16-20)17-26(39)36(2)11-12-37(3)29(42)24(31)9-10-27(40)41/h4-8,13-16,24,26,39H,9-12,17,31H2,1-3H3,(H,32,35)(H,40,41)/t24-,26?/m0/s1
InChIKeyJRVSDNNRFPZGOK-QSAPEBAKSA-N
XLogP2.35
TPSA166.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid (CID 163250661) is (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid is Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CC(O)N(C)CCN(C)C(=O)[C@@H](N)CCC(=O)O)c3)c2)n1.
What is the InChIKey of (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid?
The InChIKey is JRVSDNNRFPZGOK-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H35FN8O4/c1-18-5-4-6-25(34-18)28-22(15-32-35-28)19-7-8-23(30)21(13-19)20-14-33-38(16-20)17-26(39)36(2)11-12-37(3)29(42)24(31)9-10-27(40)41/h4-8,13-16,24,26,39H,9-12,17,31H2,1-3H3,(H,32,35)(H,40,41)/t24-,26?/m0/s1.
What are the key properties of (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid?
(4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid has a molecular weight of 578.65 g/mol, XLogP of 2.35, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[2-[[2-[4-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]phenyl]pyrazol-1-yl]-1-hydroxyethyl]-methylamino]ethyl-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 163250661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).