tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate

C27H31F3N4O2 — CID 171658471

IUPACtert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate
SMILESC[C@@H](Nc1ccnc2ccc(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H31F3N4O2/c1-16(19-6-5-7-20(24(19)28)25(29)30)32-23-10-12-31-22-9-8-18(14-21(22)23)34-13-11-17(15-34)33-26(35)36-27(2,3)4/h5-10,12,14,16-17,25H,11,13,15H2,1-4H3,(H,31,32)(H,33,35)/t16-,17-/m1/s1
InChIKeyPXDUFHGAIHZXGY-IAGOWNOFSA-N
MW500.57 g/mol
LogP6.59
Rot. Bonds6

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

tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate (PubChem CID 171658471) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate
PubChem CID171658471
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Nametert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate
SMILESC[C@@H](Nc1ccnc2ccc(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C27H31F3N4O2/c1-16(19-6-5-7-20(24(19)28)25(29)30)32-23-10-12-31-22-9-8-18(14-21(22)23)34-13-11-17(15-34)33-26(35)36-27(2,3)4/h5-10,12,14,16-17,25H,11,13,15H2,1-4H3,(H,31,32)(H,33,35)/t16-,17-/m1/s1
InChIKeyPXDUFHGAIHZXGY-IAGOWNOFSA-N
XLogP6.59
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methylphenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
CID 44525891
1-(4-Fluorophenyl)-3-(1-quinolin-4-ylpyrrolidin-3-yl)urea;2,2,2-trifluoroacetic acid
CID 44525893
1-(1-Quinolin-4-ylpyrrolidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44525895
1-(1-Quinolin-4-ylpyrrolidin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44525897
tert-Butyl4-(5-(3-Nitrobenzylamino)-7-(trifluoromethyl)-quinolin-3-yl)piperazine-1-carboxylate
CID 52937111
4-[4-[(6-Quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 52947235
1-[4-(Dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea
CID 54584536
1-(8-Fluoroquinolin-4-yl)-3-(1-methyl-2,3-dihydroindol-5-yl)urea
CID 54586457
tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
CID 155529746
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]carbamate
CID 140836966
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
CID 140837105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate (CID 171658471) is tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate is C[C@@H](Nc1ccnc2ccc(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is PXDUFHGAIHZXGY-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c1-16(19-6-5-7-20(24(19)28)25(29)30)32-23-10-12-31-22-9-8-18(14-21(22)23)34-13-11-17(15-34)33-26(35)36-27(2,3)4/h5-10,12,14,16-17,25H,11,13,15H2,1-4H3,(H,31,32)(H,33,35)/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 500.57 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171658471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).