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

C19H21ClFN7O4S — CID 134523648

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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]2C[C@@H]2F)n1
InChIInChI=1S/C19H21ClFN7O4S/c1-10(16(32-3)17-22-8-11(20)9-23-17)33(29,30)27-19-26-25-18(28(19)14-7-12(14)21)13-5-4-6-15(24-13)31-2/h4-6,8-10,12,14,16H,7H2,1-3H3,(H,26,27)/t10-,12-,14+,16-/m0/s1
InChIKeyQCMDFFLDIIHBEC-JPYFCXBMSA-N
MW497.94 g/mol
LogP2.59
Rot. Bonds9

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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,2S)-2-fluorocyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134523648) has the molecular formula C19H21ClFN7O4S and a molecular weight of 497.94 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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,2S)-2-fluorocyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134523648
Molecular FormulaC19H21ClFN7O4S
Molecular Weight497.94 g/mol
Exact Mass497.10
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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]2C[C@@H]2F)n1
InChIInChI=1S/C19H21ClFN7O4S/c1-10(16(32-3)17-22-8-11(20)9-23-17)33(29,30)27-19-26-25-18(28(19)14-7-12(14)21)13-5-4-6-15(24-13)31-2/h4-6,8-10,12,14,16H,7H2,1-3H3,(H,26,27)/t10-,12-,14+,16-/m0/s1
InChIKeyQCMDFFLDIIHBEC-JPYFCXBMSA-N
XLogP2.59
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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 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 41.0
CID 122701982
US10058550, Example 240.0
CID 122702002
US10058550, Example 187.0
CID 122702006
US10058550, Example 684.0
CID 122702061
US10058550, Example 115.0
CID 122702083
US10058550, Example 130.0
CID 122702349

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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,2S)-2-fluorocyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134523648) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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,2S)-2-fluorocyclopropyl]-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,2S)-2-fluorocyclopropyl]-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]2C[C@@H]2F)n1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is QCMDFFLDIIHBEC-JPYFCXBMSA-N. The full InChI is InChI=1S/C19H21ClFN7O4S/c1-10(16(32-3)17-22-8-11(20)9-23-17)33(29,30)27-19-26-25-18(28(19)14-7-12(14)21)13-5-4-6-15(24-13)31-2/h4-6,8-10,12,14,16H,7H2,1-3H3,(H,26,27)/t10-,12-,14+,16-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R,2S)-2-fluorocyclopropyl]-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,2S)-2-fluorocyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 497.94 g/mol, XLogP of 2.59, 9 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-[(1R,2S)-2-fluorocyclopropyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134523648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).