(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

C31H28F3N7O5S — CID 118624137

IUPAC(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C(F)(F)F)s5)cc4)ccnc32)cc1
InChIInChI=1S/C31H28F3N7O5S/c1-45-21-8-4-18(5-9-21)16-41-27-25(26(39-41)37-20-3-2-14-40(17-20)30(43)44)23(12-13-35-27)46-22-10-6-19(7-11-22)28(42)38-29-36-15-24(47-29)31(32,33)34/h4-13,15,20H,2-3,14,16-17H2,1H3,(H,37,39)(H,43,44)(H,36,38,42)/t20-/m1/s1
InChIKeyLPFOKJJYKFFGMM-HXUWFJFHSA-N
MW667.67 g/mol
LogP6.56
Rot. Bonds9

About (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118624137) has the molecular formula C31H28F3N7O5S and a molecular weight of 667.67 g/mol. Its IUPAC name is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118624137
Molecular FormulaC31H28F3N7O5S
Molecular Weight667.67 g/mol
Exact Mass667.18
IUPAC Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C(F)(F)F)s5)cc4)ccnc32)cc1
InChIInChI=1S/C31H28F3N7O5S/c1-45-21-8-4-18(5-9-21)16-41-27-25(26(39-41)37-20-3-2-14-40(17-20)30(43)44)23(12-13-35-27)46-22-10-6-19(7-11-22)28(42)38-29-36-15-24(47-29)31(32,33)34/h4-13,15,20H,2-3,14,16-17H2,1H3,(H,37,39)(H,43,44)(H,36,38,42)/t20-/m1/s1
InChIKeyLPFOKJJYKFFGMM-HXUWFJFHSA-N
XLogP6.56
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118624137) is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)O)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C(F)(F)F)s5)cc4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is LPFOKJJYKFFGMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H28F3N7O5S/c1-45-21-8-4-18(5-9-21)16-41-27-25(26(39-41)37-20-3-2-14-40(17-20)30(43)44)23(12-13-35-27)46-22-10-6-19(7-11-22)28(42)38-29-36-15-24(47-29)31(32,33)34/h4-13,15,20H,2-3,14,16-17H2,1H3,(H,37,39)(H,43,44)(H,36,38,42)/t20-/m1/s1.
What are the key properties of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 667.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118624137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).