(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid

C27H29F3N8O5 — CID 139330815

IUPAC(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C27H29F3N8O5/c1-13-21(14(2)43-36-13)19-7-6-17-22(35-38(24(17)33-19)20-5-3-4-8-42-20)23-18(27(28,29)30)10-31-25(34-23)32-15-9-16(39)12-37(11-15)26(40)41/h6-7,10,15-16,20,39H,3-5,8-9,11-12H2,1-2H3,(H,40,41)(H,31,32,34)/t15-,16+,20?/m0/s1
InChIKeyQUARMGMIUDZHOQ-QRFGBVCESA-N
MW602.57 g/mol
LogP4.40
Rot. Bonds5

About (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid

(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid (PubChem CID 139330815) has the molecular formula C27H29F3N8O5 and a molecular weight of 602.57 g/mol. Its IUPAC name is (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
PubChem CID139330815
Molecular FormulaC27H29F3N8O5
Molecular Weight602.57 g/mol
Exact Mass602.22
IUPAC Name(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C27H29F3N8O5/c1-13-21(14(2)43-36-13)19-7-6-17-22(35-38(24(17)33-19)20-5-3-4-8-42-20)23-18(27(28,29)30)10-31-25(34-23)32-15-9-16(39)12-37(11-15)26(40)41/h6-7,10,15-16,20,39H,3-5,8-9,11-12H2,1-2H3,(H,40,41)(H,31,32,34)/t15-,16+,20?/m0/s1
InChIKeyQUARMGMIUDZHOQ-QRFGBVCESA-N
XLogP4.40
TPSA164.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid with MolForge

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Related Compounds

US10294229, Example 422
CID 124160143
US10294229, Example 421
CID 124160604
US10294229, Example 407
CID 124160409
US10294229, Example 412
CID 124160198
US10294229, Example 425
CID 124160237
US10294229, Example 418
CID 124160240
US10294229, Example 400
CID 124160378
US10294229, Example 424
CID 124160427
US10294229, Example 402
CID 124160447
US10294229, Example 423
CID 124160630
US10294229, Example 411
CID 135195595
US10294229, Example 408
CID 135195596

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid (CID 139330815) is (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?
The InChIKey is QUARMGMIUDZHOQ-QRFGBVCESA-N. The full InChI is InChI=1S/C27H29F3N8O5/c1-13-21(14(2)43-36-13)19-7-6-17-22(35-38(24(17)33-19)20-5-3-4-8-42-20)23-18(27(28,29)30)10-31-25(34-23)32-15-9-16(39)12-37(11-15)26(40)41/h6-7,10,15-16,20,39H,3-5,8-9,11-12H2,1-2H3,(H,40,41)(H,31,32,34)/t15-,16+,20?/m0/s1.
What are the key properties of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?
(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid has a molecular weight of 602.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 139330815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).