(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C29H26F3N7O5S — CID 139330937

IUPAC(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C29H26F3N7O5S/c1-16-24(17(2)44-37-16)23-11-10-20-21(15-39(26(20)35-23)45(42,43)19-8-4-3-5-9-19)25-22(29(30,31)32)13-33-27(36-25)34-18-7-6-12-38(14-18)28(40)41/h3-5,8-11,13,15,18H,6-7,12,14H2,1-2H3,(H,40,41)(H,33,34,36)/t18-/m0/s1
InChIKeyQYIPPPLDDYEURZ-SFHVURJKSA-N
MW641.63 g/mol
LogP5.58
Rot. Bonds6

About (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139330937) has the molecular formula C29H26F3N7O5S and a molecular weight of 641.63 g/mol. Its IUPAC name is (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139330937
Molecular FormulaC29H26F3N7O5S
Molecular Weight641.63 g/mol
Exact Mass641.17
IUPAC Name(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C29H26F3N7O5S/c1-16-24(17(2)44-37-16)23-11-10-20-21(15-39(26(20)35-23)45(42,43)19-8-4-3-5-9-19)25-22(29(30,31)32)13-33-27(36-25)34-18-7-6-12-38(14-18)28(40)41/h3-5,8-11,13,15,18H,6-7,12,14H2,1-2H3,(H,40,41)(H,33,34,36)/t18-/m0/s1
InChIKeyQYIPPPLDDYEURZ-SFHVURJKSA-N
XLogP5.58
TPSA156.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139330937) is (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is QYIPPPLDDYEURZ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26F3N7O5S/c1-16-24(17(2)44-37-16)23-11-10-20-21(15-39(26(20)35-23)45(42,43)19-8-4-3-5-9-19)25-22(29(30,31)32)13-33-27(36-25)34-18-7-6-12-38(14-18)28(40)41/h3-5,8-11,13,15,18H,6-7,12,14H2,1-2H3,(H,40,41)(H,33,34,36)/t18-/m0/s1.
What are the key properties of (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 641.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139330937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).