(3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C31H33FN4O5S — CID 53302567

IUPAC(3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCn1ccc2cc(-c3ccc(OCF)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCOCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H33FN4O5S/c1-35-9-6-20-13-22(16-33-29(20)35)25-5-4-24(41-18-32)15-26(25)27-17-42-31(34-27)36(23-2-3-23)30(39)21(14-28(37)38)12-19-7-10-40-11-8-19/h4-6,9,13,15-17,19,21,23H,2-3,7-8,10-12,14,18H2,1H3,(H,37,38)/t21-/m1/s1
InChIKeyGJTPPWBTANNDBG-OAQYLSRUSA-N
MW592.69 g/mol
LogP6.07
Rot. Bonds11

About (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53302567) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53302567
Molecular FormulaC31H33FN4O5S
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC Name(3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCn1ccc2cc(-c3ccc(OCF)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCOCC4)C4CC4)n3)cnc21
InChIInChI=1S/C31H33FN4O5S/c1-35-9-6-20-13-22(16-33-29(20)35)25-5-4-24(41-18-32)15-26(25)27-17-42-31(34-27)36(23-2-3-23)30(39)21(14-28(37)38)12-19-7-10-40-11-8-19/h4-6,9,13,15-17,19,21,23H,2-3,7-8,10-12,14,18H2,1H3,(H,37,38)/t21-/m1/s1
InChIKeyGJTPPWBTANNDBG-OAQYLSRUSA-N
XLogP6.07
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53302567) is (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is Cn1ccc2cc(-c3ccc(OCF)cc3-c3csc(N(C(=O)[C@@H](CC(=O)O)CC4CCOCC4)C4CC4)n3)cnc21.
What is the InChIKey of (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is GJTPPWBTANNDBG-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-35-9-6-20-13-22(16-33-29(20)35)25-5-4-24(41-18-32)15-26(25)27-17-42-31(34-27)36(23-2-3-23)30(39)21(14-28(37)38)12-19-7-10-40-11-8-19/h4-6,9,13,15-17,19,21,23H,2-3,7-8,10-12,14,18H2,1H3,(H,37,38)/t21-/m1/s1.
What are the key properties of (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 592.69 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[cyclopropyl-[4-[5-(fluoromethoxy)-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 53302567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).