(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide

C25H31ClN8O4S — CID 134541853

IUPAC(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCO[C@H]1CCC[C@@H](OC)C1n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cnn2ccccc12
InChIInChI=1S/C25H31ClN8O4S/c1-15(23-27-12-17(26)13-28-23)16(2)39(35,36)32-25-31-30-24(18-14-29-33-11-6-5-8-19(18)33)34(25)22-20(37-3)9-7-10-21(22)38-4/h5-6,8,11-16,20-22H,7,9-10H2,1-4H3,(H,31,32)/t15-,16-,20-,21+,22?/m0/s1
InChIKeyZABVKTUPBVSAFT-JCVSQJEESA-N
MW575.10 g/mol
LogP3.73
Rot. Bonds9

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134541853) has the molecular formula C25H31ClN8O4S and a molecular weight of 575.10 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
PubChem CID134541853
Molecular FormulaC25H31ClN8O4S
Molecular Weight575.10 g/mol
Exact Mass574.19
IUPAC Name(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
SMILESCO[C@H]1CCC[C@@H](OC)C1n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cnn2ccccc12
InChIInChI=1S/C25H31ClN8O4S/c1-15(23-27-12-17(26)13-28-23)16(2)39(35,36)32-25-31-30-24(18-14-29-33-11-6-5-8-19(18)33)34(25)22-20(37-3)9-7-10-21(22)38-4/h5-6,8,11-16,20-22H,7,9-10H2,1-4H3,(H,31,32)/t15-,16-,20-,21+,22?/m0/s1
InChIKeyZABVKTUPBVSAFT-JCVSQJEESA-N
XLogP3.73
TPSA138.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.10
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134541853) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is CO[C@H]1CCC[C@@H](OC)C1n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1-c1cnn2ccccc12.
What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?
The InChIKey is ZABVKTUPBVSAFT-JCVSQJEESA-N. The full InChI is InChI=1S/C25H31ClN8O4S/c1-15(23-27-12-17(26)13-28-23)16(2)39(35,36)32-25-31-30-24(18-14-29-33-11-6-5-8-19(18)33)34(25)22-20(37-3)9-7-10-21(22)38-4/h5-6,8,11-16,20-22H,7,9-10H2,1-4H3,(H,31,32)/t15-,16-,20-,21+,22?/m0/s1.
What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 575.10 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S,6R)-2,6-dimethoxycyclohexyl]-5-pyrazolo[1,5-a]pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134541853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).