N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide

C28H34ClF3N6O4S2 — CID 10211941

IUPACN-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Cl)c1N1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C28H34ClF3N6O4S2/c1-43(39,40)34-24-6-3-5-23(29)27(24)36-17-15-35(16-18-36)12-4-13-38-25-11-14-37(44(2,41)42)19-22(25)26(33-38)20-7-9-21(10-8-20)28(30,31)32/h3,5-10,34H,4,11-19H2,1-2H3
InChIKeyOIBOYESWVJXAKC-UHFFFAOYSA-N
MW675.20 g/mol
LogP4.12
Rot. Bonds9

About N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 10211941) has the molecular formula C28H34ClF3N6O4S2 and a molecular weight of 675.20 g/mol. Its IUPAC name is N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID10211941
Molecular FormulaC28H34ClF3N6O4S2
Molecular Weight675.20 g/mol
Exact Mass674.17
IUPAC NameN-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Cl)c1N1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C28H34ClF3N6O4S2/c1-43(39,40)34-24-6-3-5-23(29)27(24)36-17-15-35(16-18-36)12-4-13-38-25-11-14-37(44(2,41)42)19-22(25)26(33-38)20-7-9-21(10-8-20)28(30,31)32/h3,5-10,34H,4,11-19H2,1-2H3
InChIKeyOIBOYESWVJXAKC-UHFFFAOYSA-N
XLogP4.12
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 10211941) is N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(Cl)c1N1CCN(CCCn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is OIBOYESWVJXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N6O4S2/c1-43(39,40)34-24-6-3-5-23(29)27(24)36-17-15-35(16-18-36)12-4-13-38-25-11-14-37(44(2,41)42)19-22(25)26(33-38)20-7-9-21(10-8-20)28(30,31)32/h3,5-10,34H,4,11-19H2,1-2H3.
What are the key properties of N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 675.20 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[4-[3-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 10211941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).