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

C20H23ClFN7O4S — CID 134522461

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-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)n2C2(CF)CC2)n1
InChIInChI=1S/C20H23ClFN7O4S/c1-12(16(33-3)17-23-9-13(21)10-24-17)34(30,31)28-19-27-26-18(29(19)20(11-22)7-8-20)14-5-4-6-15(25-14)32-2/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,27,28)/t12-,16-/m0/s1
InChIKeyWSAGXDFFNCKFIS-LRDDRELGSA-N
MW511.97 g/mol
LogP2.77
Rot. Bonds10

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134522461) has the molecular formula C20H23ClFN7O4S and a molecular weight of 511.97 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-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-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134522461
Molecular FormulaC20H23ClFN7O4S
Molecular Weight511.97 g/mol
Exact Mass511.12
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-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)n2C2(CF)CC2)n1
InChIInChI=1S/C20H23ClFN7O4S/c1-12(16(33-3)17-23-9-13(21)10-24-17)34(30,31)28-19-27-26-18(29(19)20(11-22)7-8-20)14-5-4-6-15(25-14)32-2/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,27,28)/t12-,16-/m0/s1
InChIKeyWSAGXDFFNCKFIS-LRDDRELGSA-N
XLogP2.77
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10058550, Example 362.0
CID 122701165
US10058550, Example 798.0
CID 122701462
US10058550, Example 452.0
CID 122701592
US10058550, Example 121.0
CID 122701625
US10058550, Example 246.0
CID 122701646
US10221162, Example 130.0
CID 122701748
US10058550, Example 666.0
CID 122701902
US10058550, Example 365.0
CID 122701964
US10058550, Example 161.0
CID 122701979
US10058550, Example 41.0
CID 122701982
US10058550, Example 240.0
CID 122702002
US10058550, Example 187.0
CID 122702006

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-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-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134522461) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-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-[1-(fluoromethyl)cyclopropyl]-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-[1-(fluoromethyl)cyclopropyl]-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)n2C2(CF)CC2)n1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is WSAGXDFFNCKFIS-LRDDRELGSA-N. The full InChI is InChI=1S/C20H23ClFN7O4S/c1-12(16(33-3)17-23-9-13(21)10-24-17)34(30,31)28-19-27-26-18(29(19)20(11-22)7-8-20)14-5-4-6-15(25-14)32-2/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,27,28)/t12-,16-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 511.97 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[1-(fluoromethyl)cyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134522461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).