N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride

C29H35ClF3N5O3S — CID 163260627

IUPACN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4cccnc4c3C3CC3)cc2)C(F)(F)F)CC1.Cl
InChIInChI=1S/C29H34F3N5O3S.ClH/c1-18(2)41(39,40)37-15-12-21(13-16-37)28(38)36(3)27(29(30,31)32)20-8-10-22(11-9-20)35-24-17-34-23-5-4-14-33-26(23)25(24)19-6-7-19;/h4-5,8-11,14,17-19,21,27,35H,6-7,12-13,15-16H2,1-3H3;1H/t27-;/m0./s1
InChIKeyXCFOAYWMDQNFDS-YCBFMBTMSA-N
MW626.15 g/mol
LogP6.18
Rot. Bonds8

About N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride

N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride (PubChem CID 163260627) has the molecular formula C29H35ClF3N5O3S and a molecular weight of 626.15 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride
PubChem CID163260627
Molecular FormulaC29H35ClF3N5O3S
Molecular Weight626.15 g/mol
Exact Mass625.21
IUPAC NameN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride
SMILESCC(C)S(=O)(=O)N1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4cccnc4c3C3CC3)cc2)C(F)(F)F)CC1.Cl
InChIInChI=1S/C29H34F3N5O3S.ClH/c1-18(2)41(39,40)37-15-12-21(13-16-37)28(38)36(3)27(29(30,31)32)20-8-10-22(11-9-20)35-24-17-34-23-5-4-14-33-26(23)25(24)19-6-7-19;/h4-5,8-11,14,17-19,21,27,35H,6-7,12-13,15-16H2,1-3H3;1H/t27-;/m0./s1
InChIKeyXCFOAYWMDQNFDS-YCBFMBTMSA-N
XLogP6.18
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.15
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride (CID 163260627) is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride is CC(C)S(=O)(=O)N1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnc4cccnc4c3C3CC3)cc2)C(F)(F)F)CC1.Cl.
What is the InChIKey of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is XCFOAYWMDQNFDS-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H34F3N5O3S.ClH/c1-18(2)41(39,40)37-15-12-21(13-16-37)28(38)36(3)27(29(30,31)32)20-8-10-22(11-9-20)35-24-17-34-23-5-4-14-33-26(23)25(24)19-6-7-19;/h4-5,8-11,14,17-19,21,27,35H,6-7,12-13,15-16H2,1-3H3;1H/t27-;/m0./s1.
What are the key properties of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride?
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 626.15 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 163260627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).