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

C33H30F3N7O5 — CID 118624389

IUPAC(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]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(Oc4cccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c4)ccnc32)cc1
InChIInChI=1S/C33H30F3N7O5/c1-47-24-9-7-20(8-10-24)18-43-30-28(29(41-43)39-23-5-3-15-42(19-23)32(45)46)26(12-14-38-30)48-25-6-2-4-21(16-25)31(44)40-27-17-22(11-13-37-27)33(34,35)36/h2,4,6-14,16-17,23H,3,5,15,18-19H2,1H3,(H,39,41)(H,45,46)(H,37,40,44)/t23-/m1/s1
InChIKeyOBVDDJCSIKVCOY-HSZRJFAPSA-N
MW661.64 g/mol
LogP6.50
Rot. Bonds9

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

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118624389) has the molecular formula C33H30F3N7O5 and a molecular weight of 661.64 g/mol. Its IUPAC name is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]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-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID118624389
Molecular FormulaC33H30F3N7O5
Molecular Weight661.64 g/mol
Exact Mass661.23
IUPAC Name(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]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(Oc4cccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c4)ccnc32)cc1
InChIInChI=1S/C33H30F3N7O5/c1-47-24-9-7-20(8-10-24)18-43-30-28(29(41-43)39-23-5-3-15-42(19-23)32(45)46)26(12-14-38-30)48-25-6-2-4-21(16-25)31(44)40-27-17-22(11-13-37-27)33(34,35)36/h2,4,6-14,16-17,23H,3,5,15,18-19H2,1H3,(H,39,41)(H,45,46)(H,37,40,44)/t23-/m1/s1
InChIKeyOBVDDJCSIKVCOY-HSZRJFAPSA-N
XLogP6.50
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]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-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid (CID 118624389) is (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]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-[3-[[4-(trifluoromethyl)-2-pyridinyl]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-[3-[[4-(trifluoromethyl)-2-pyridinyl]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(Oc4cccc(C(=O)Nc5cc(C(F)(F)F)ccn5)c4)ccnc32)cc1.
What is the InChIKey of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is OBVDDJCSIKVCOY-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H30F3N7O5/c1-47-24-9-7-20(8-10-24)18-43-30-28(29(41-43)39-23-5-3-15-42(19-23)32(45)46)26(12-14-38-30)48-25-6-2-4-21(16-25)31(44)40-27-17-22(11-13-37-27)33(34,35)36/h2,4,6-14,16-17,23H,3,5,15,18-19H2,1H3,(H,39,41)(H,45,46)(H,37,40,44)/t23-/m1/s1.
What are the key properties of (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 661.64 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118624389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).