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

C25H26ClF2N7O4S — CID 134523274

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCC[C@H](c1cc(F)cc(F)c1)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1
InChIInChI=1S/C25H26ClF2N7O4S/c1-5-20(15-9-17(27)11-18(28)10-15)35-24(19-7-6-8-21(31-19)38-3)32-33-25(35)34-40(36,37)14(2)22(39-4)23-29-12-16(26)13-30-23/h6-14,20,22H,5H2,1-4H3,(H,33,34)/t14-,20+,22-/m0/s1
InChIKeyFJYDFUZXLFKLQK-OTPBECDQSA-N
MW594.04 g/mol
LogP4.59
Rot. Bonds11

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-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-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134523274) has the molecular formula C25H26ClF2N7O4S and a molecular weight of 594.04 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-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-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134523274
Molecular FormulaC25H26ClF2N7O4S
Molecular Weight594.04 g/mol
Exact Mass593.14
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCC[C@H](c1cc(F)cc(F)c1)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1
InChIInChI=1S/C25H26ClF2N7O4S/c1-5-20(15-9-17(27)11-18(28)10-15)35-24(19-7-6-8-21(31-19)38-3)32-33-25(35)34-40(36,37)14(2)22(39-4)23-29-12-16(26)13-30-23/h6-14,20,22H,5H2,1-4H3,(H,33,34)/t14-,20+,22-/m0/s1
InChIKeyFJYDFUZXLFKLQK-OTPBECDQSA-N
XLogP4.59
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.04
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522920
N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 153436306
1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523890
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134523888
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
CID 134523011
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523465
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702480
1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522845
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(2R)-1-methoxypropan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-propoxypropane-2-sulfonamide
CID 134522712
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523283
1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523653
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134522680

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-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-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134523274) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-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-(3,5-difluorophenyl)propyl]-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-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CC[C@H](c1cc(F)cc(F)c1)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1cccc(OC)n1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is FJYDFUZXLFKLQK-OTPBECDQSA-N. The full InChI is InChI=1S/C25H26ClF2N7O4S/c1-5-20(15-9-17(27)11-18(28)10-15)35-24(19-7-6-8-21(31-19)38-3)32-33-25(35)34-40(36,37)14(2)22(39-4)23-29-12-16(26)13-30-23/h6-14,20,22H,5H2,1-4H3,(H,33,34)/t14-,20+,22-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(1R)-1-(3,5-difluorophenyl)propyl]-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-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 594.04 g/mol, XLogP of 4.59, 11 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)-1-(3,5-difluorophenyl)propyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134523274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).