N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide

C20H19F3N4O3S — CID 142592477

IUPACN-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide
SMILESC[C@H]1Cc2c(c(-c3ccc(NS(C)(=O)=O)nc3)nn2-c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C20H19F3N4O3S/c1-12-9-17-16(11-30-12)19(13-3-8-18(24-10-13)26-31(2,28)29)25-27(17)15-6-4-14(5-7-15)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,26)/t12-/m0/s1
InChIKeyDDDBBCBBSNFQRV-LBPRGKRZSA-N
MW452.46 g/mol
LogP3.79
Rot. Bonds4

About N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide

N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide (PubChem CID 142592477) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide
PubChem CID142592477
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC NameN-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide
SMILESC[C@H]1Cc2c(c(-c3ccc(NS(C)(=O)=O)nc3)nn2-c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C20H19F3N4O3S/c1-12-9-17-16(11-30-12)19(13-3-8-18(24-10-13)26-31(2,28)29)25-27(17)15-6-4-14(5-7-15)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,26)/t12-/m0/s1
InChIKeyDDDBBCBBSNFQRV-LBPRGKRZSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide (CID 142592477) is N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide is C[C@H]1Cc2c(c(-c3ccc(NS(C)(=O)=O)nc3)nn2-c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide?
The InChIKey is DDDBBCBBSNFQRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-12-9-17-16(11-30-12)19(13-3-8-18(24-10-13)26-31(2,28)29)25-27(17)15-6-4-14(5-7-15)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,26)/t12-/m0/s1.
What are the key properties of N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide?
N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide has a molecular weight of 452.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 142592477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).