(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C30H27ClFN7O5 — CID 135204457

IUPAC(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5cc(Cl)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C30H27ClFN7O5/c1-43-21-6-2-17(3-7-21)15-39-28-26(27(36-39)35-20-9-11-38(16-20)30(41)42)22(8-10-33-28)18-4-5-19(23(32)12-18)14-34-29(40)24-13-25(31)44-37-24/h2-8,10,12-13,20H,9,11,14-16H2,1H3,(H,34,40)(H,35,36)(H,41,42)/t20-/m1/s1
InChIKeyTZIYKGCPWFVMJD-HXUWFJFHSA-N
MW620.04 g/mol
LogP5.03
Rot. Bonds9

About (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135204457) has the molecular formula C30H27ClFN7O5 and a molecular weight of 620.04 g/mol. Its IUPAC name is (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID135204457
Molecular FormulaC30H27ClFN7O5
Molecular Weight620.04 g/mol
Exact Mass619.17
IUPAC Name(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5cc(Cl)on5)c(F)c4)ccnc32)cc1
InChIInChI=1S/C30H27ClFN7O5/c1-43-21-6-2-17(3-7-21)15-39-28-26(27(36-39)35-20-9-11-38(16-20)30(41)42)22(8-10-33-28)18-4-5-19(23(32)12-18)14-34-29(40)24-13-25(31)44-37-24/h2-8,10,12-13,20H,9,11,14-16H2,1H3,(H,34,40)(H,35,36)(H,41,42)/t20-/m1/s1
InChIKeyTZIYKGCPWFVMJD-HXUWFJFHSA-N
XLogP5.03
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.04
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135204457) is (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccc(CNC(=O)c5cc(Cl)on5)c(F)c4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is TZIYKGCPWFVMJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H27ClFN7O5/c1-43-21-6-2-17(3-7-21)15-39-28-26(27(36-39)35-20-9-11-38(16-20)30(41)42)22(8-10-33-28)18-4-5-19(23(32)12-18)14-34-29(40)24-13-25(31)44-37-24/h2-8,10,12-13,20H,9,11,14-16H2,1H3,(H,34,40)(H,35,36)(H,41,42)/t20-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 620.04 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-[[(5-chloro-1,2-oxazole-3-carbonyl)amino]methyl]-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135204457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).