N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide

C27H30F3N5O2 — CID 171503910

IUPACN-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
SMILESC[C@@H](Nc1cnnc2ccc(N3CCC(NC(=O)C4CCOC4)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H30F3N5O2/c1-16(20-3-2-4-21(25(20)28)26(29)30)32-24-14-31-34-23-6-5-19(13-22(23)24)35-10-7-18(8-11-35)33-27(36)17-9-12-37-15-17/h2-6,13-14,16-18,26H,7-12,15H2,1H3,(H,32,34)(H,33,36)/t16-,17?/m1/s1
InChIKeyTWKNLTJREOHNBB-TZHYSIJRSA-N
MW513.56 g/mol
LogP5.00
Rot. Bonds7

About N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide

N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide (PubChem CID 171503910) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
PubChem CID171503910
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC NameN-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide
SMILESC[C@@H](Nc1cnnc2ccc(N3CCC(NC(=O)C4CCOC4)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H30F3N5O2/c1-16(20-3-2-4-21(25(20)28)26(29)30)32-24-14-31-34-23-6-5-19(13-22(23)24)35-10-7-18(8-11-35)33-27(36)17-9-12-37-15-17/h2-6,13-14,16-18,26H,7-12,15H2,1H3,(H,32,34)(H,33,36)/t16-,17?/m1/s1
InChIKeyTWKNLTJREOHNBB-TZHYSIJRSA-N
XLogP5.00
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidine-4-carboxylate
CID 171504356
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(dimethylamino)piperidin-1-yl]cinnolin-4-amine
CID 171503953
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
6-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
CID 171504343
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-[(3R)-oxolan-3-yl]cinnoline-4,6-diamine
CID 171571879
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
CID 171504349
oxolan-3-yl-[4-[4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]cinnolin-6-yl]piperazin-1-yl]methanone
CID 171504087
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(1-methylpiperidin-4-yl)cinnoline-4,6-diamine
CID 171504082

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide?
The IUPAC name of N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide (CID 171503910) is N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide.
What is the SMILES notation for N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide?
The canonical SMILES for N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide is C[C@@H](Nc1cnnc2ccc(N3CCC(NC(=O)C4CCOC4)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide?
The InChIKey is TWKNLTJREOHNBB-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-16(20-3-2-4-21(25(20)28)26(29)30)32-24-14-31-34-23-6-5-19(13-22(23)24)35-10-7-18(8-11-35)33-27(36)17-9-12-37-15-17/h2-6,13-14,16-18,26H,7-12,15H2,1H3,(H,32,34)(H,33,36)/t16-,17?/m1/s1.
What are the key properties of N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide?
N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]piperidin-4-yl]oxolane-3-carboxamide is sourced from PubChem (CID 171503910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).