N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate

C26H28ClF3N5O- — CID 163228911

IUPACN-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate
SMILESCCn1nc2c(c1/C([O-])=N/C1CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C1)CCCC2
InChIInChI=1S/C26H29ClF3N5O/c1-2-35-24(18-8-3-4-9-21(18)34-35)25(36)32-17-7-5-6-16(13-17)31-22-14-23(26(28,29)30)33-20-11-10-15(27)12-19(20)22/h10-12,14,16-17H,2-9,13H2,1H3,(H,31,33)(H,32,36)/p-1/t16-,17?/m0/s1
InChIKeyIKJXHHKTOUEGCB-BHWOMJMDSA-M
MW518.99 g/mol
LogP5.53
Rot. Bonds5

About N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate

N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate (PubChem CID 163228911) has the molecular formula C26H28ClF3N5O- and a molecular weight of 518.99 g/mol. Its IUPAC name is N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate.

Molecular Properties

Compound NameN-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate
PubChem CID163228911
Molecular FormulaC26H28ClF3N5O-
Molecular Weight518.99 g/mol
Exact Mass518.19
IUPAC NameN-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate
SMILESCCn1nc2c(c1/C([O-])=N/C1CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C1)CCCC2
InChIInChI=1S/C26H29ClF3N5O/c1-2-35-24(18-8-3-4-9-21(18)34-35)25(36)32-17-7-5-6-16(13-17)31-22-14-23(26(28,29)30)33-20-11-10-15(27)12-19(20)22/h10-12,14,16-17H,2-9,13H2,1H3,(H,31,33)(H,32,36)/p-1/t16-,17?/m0/s1
InChIKeyIKJXHHKTOUEGCB-BHWOMJMDSA-M
XLogP5.53
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate?
The IUPAC name of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate (CID 163228911) is N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate.
What is the SMILES notation for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate?
The canonical SMILES for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate is CCn1nc2c(c1/C([O-])=N/C1CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C1)CCCC2.
What is the InChIKey of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate?
The InChIKey is IKJXHHKTOUEGCB-BHWOMJMDSA-M. The full InChI is InChI=1S/C26H29ClF3N5O/c1-2-35-24(18-8-3-4-9-21(18)34-35)25(36)32-17-7-5-6-16(13-17)31-22-14-23(26(28,29)30)33-20-11-10-15(27)12-19(20)22/h10-12,14,16-17H,2-9,13H2,1H3,(H,31,33)(H,32,36)/p-1/t16-,17?/m0/s1.
What are the key properties of N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate?
N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate has a molecular weight of 518.99 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-ethyl-4,5,6,7-tetrahydroindazole-3-carboximidate is sourced from PubChem (CID 163228911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).