6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine

C26H31F3N4 — CID 171658438

IUPAC6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1cc(C(C)(C)C)nc2ccc(N3CC[C@@H](N)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H31F3N4/c1-15(18-6-5-7-19(24(18)27)25(28)29)31-22-13-23(26(2,3)4)32-21-9-8-17(12-20(21)22)33-11-10-16(30)14-33/h5-9,12-13,15-16,25H,10-11,14,30H2,1-4H3,(H,31,32)/t15-,16-/m1/s1
InChIKeyAWEFKNDQZWQMJY-HZPDHXFCSA-N
MW456.56 g/mol
LogP6.32
Rot. Bonds5

About 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine

6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine (PubChem CID 171658438) has the molecular formula C26H31F3N4 and a molecular weight of 456.56 g/mol. Its IUPAC name is 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine
PubChem CID171658438
Molecular FormulaC26H31F3N4
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Name6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine
SMILESC[C@@H](Nc1cc(C(C)(C)C)nc2ccc(N3CC[C@@H](N)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H31F3N4/c1-15(18-6-5-7-19(24(18)27)25(28)29)31-22-13-23(26(2,3)4)32-21-9-8-17(12-20(21)22)33-11-10-16(30)14-33/h5-9,12-13,15-16,25H,10-11,14,30H2,1-4H3,(H,31,32)/t15-,16-/m1/s1
InChIKeyAWEFKNDQZWQMJY-HZPDHXFCSA-N
XLogP6.32
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[(2S)-2-methylmorpholin-4-yl]cinnolin-4-amine
CID 171503964
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[(3R)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]quinoline-3-carbonitrile
CID 174336229
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
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
N-[(3R)-1-[3-cyano-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]acetamide
CID 171658409
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-N-methylazetidine-3-carboxamide
CID 171504190
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 170555763
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(furan-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504042
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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine?
The IUPAC name of 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine (CID 171658438) is 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine.
What is the SMILES notation for 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine?
The canonical SMILES for 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine is C[C@@H](Nc1cc(C(C)(C)C)nc2ccc(N3CC[C@@H](N)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine?
The InChIKey is AWEFKNDQZWQMJY-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H31F3N4/c1-15(18-6-5-7-19(24(18)27)25(28)29)31-22-13-23(26(2,3)4)32-21-9-8-17(12-20(21)22)33-11-10-16(30)14-33/h5-9,12-13,15-16,25H,10-11,14,30H2,1-4H3,(H,31,32)/t15-,16-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine?
6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine has a molecular weight of 456.56 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopyrrolidin-1-yl]-2-tert-butyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinolin-4-amine is sourced from PubChem (CID 171658438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).