(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C23H24ClFN8O4S — CID 134523158

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)c2cncc(F)c2)n1
InChIInChI=1S/C23H24ClFN8O4S/c1-13(15-8-17(25)12-26-9-15)33-22(18-6-5-7-19(29-18)36-3)30-31-23(33)32-38(34,35)14(2)20(37-4)21-27-10-16(24)11-28-21/h5-14,20H,1-4H3,(H,31,32)/t13-,14+,20+/m1/s1
InChIKeyFZPIDLBLMBVEAN-CKNLXJGOSA-N
MW563.02 g/mol
LogP3.45
Rot. Bonds10

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134523158) has the molecular formula C23H24ClFN8O4S and a molecular weight of 563.02 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134523158
Molecular FormulaC23H24ClFN8O4S
Molecular Weight563.02 g/mol
Exact Mass562.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)c2cncc(F)c2)n1
InChIInChI=1S/C23H24ClFN8O4S/c1-13(15-8-17(25)12-26-9-15)33-22(18-6-5-7-19(29-18)36-3)30-31-23(33)32-38(34,35)14(2)20(37-4)21-27-10-16(24)11-28-21/h5-14,20H,1-4H3,(H,31,32)/t13-,14+,20+/m1/s1
InChIKeyFZPIDLBLMBVEAN-CKNLXJGOSA-N
XLogP3.45
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.02
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

US10058550, Example 362.0
CID 122701165
US10058550, Example 808.0
CID 122701170
Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701175
US10058550, Example 177.0
CID 122701259
Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701272
US10058550, Example 805.0
CID 122701411
US10058550, Example 798.0
CID 122701462
US10058550, Example 688.0
CID 122701596
US10221162, Example 352.0
CID 122701601
US10058550, Example 246.0
CID 122701646
US10221162, Example 130.0
CID 122701748
US10058550, Example 666.0
CID 122701902

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134523158) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@H](C)c2cncc(F)c2)n1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is FZPIDLBLMBVEAN-CKNLXJGOSA-N. The full InChI is InChI=1S/C23H24ClFN8O4S/c1-13(15-8-17(25)12-26-9-15)33-22(18-6-5-7-19(29-18)36-3)30-31-23(33)32-38(34,35)14(2)20(37-4)21-27-10-16(24)11-28-21/h5-14,20H,1-4H3,(H,31,32)/t13-,14+,20+/m1/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 563.02 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(5-fluoro-3-pyridinyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134523158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).