N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide

C30H31F3N6O2 — CID 163260692

IUPACN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1nnc(C2CCC(C(=O)N(C)[C@@H](c3ccc(Nc4cnc5cccnc5c4C4CC4)cc3)C(F)(F)F)CC2)o1
InChIInChI=1S/C30H31F3N6O2/c1-17-37-38-28(41-17)20-7-9-21(10-8-20)29(40)39(2)27(30(31,32)33)19-11-13-22(14-12-19)36-24-16-35-23-4-3-15-34-26(23)25(24)18-5-6-18/h3-4,11-16,18,20-21,27,36H,5-10H2,1-2H3/t20?,21?,27-/m0/s1
InChIKeyRUTRANNFINXLLD-HTLZXYJSSA-N
MW564.61 g/mol
LogP6.98
Rot. Bonds7

About N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide

N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 163260692) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 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-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID163260692
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1nnc(C2CCC(C(=O)N(C)[C@@H](c3ccc(Nc4cnc5cccnc5c4C4CC4)cc3)C(F)(F)F)CC2)o1
InChIInChI=1S/C30H31F3N6O2/c1-17-37-38-28(41-17)20-7-9-21(10-8-20)29(40)39(2)27(30(31,32)33)19-11-13-22(14-12-19)36-24-16-35-23-4-3-15-34-26(23)25(24)18-5-6-18/h3-4,11-16,18,20-21,27,36H,5-10H2,1-2H3/t20?,21?,27-/m0/s1
InChIKeyRUTRANNFINXLLD-HTLZXYJSSA-N
XLogP6.98
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide (CID 163260692) is N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide.
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-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide is Cc1nnc(C2CCC(C(=O)N(C)[C@@H](c3ccc(Nc4cnc5cccnc5c4C4CC4)cc3)C(F)(F)F)CC2)o1.
What is the InChIKey of N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is RUTRANNFINXLLD-HTLZXYJSSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-17-37-38-28(41-17)20-7-9-21(10-8-20)29(40)39(2)27(30(31,32)33)19-11-13-22(14-12-19)36-24-16-35-23-4-3-15-34-26(23)25(24)18-5-6-18/h3-4,11-16,18,20-21,27,36H,5-10H2,1-2H3/t20?,21?,27-/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-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide?
N-[(1S)-1-[4-[(4-cyclopropyl-1,5-naphthyridin-3-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 163260692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).