(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

C29H34F5N5 — CID 175042907

IUPAC(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc(-c3cn[nH]c3)ccc2[C@@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)N1CC(C)(F)F
InChIInChI=1S/C29H34F5N5/c1-18-10-20-11-19(21-14-35-36-15-21)4-5-24(20)28(39(18)17-29(2,33)34)27-25(31)12-23(13-26(27)32)37-22-6-9-38(16-22)8-3-7-30/h4-5,11-15,18,22,28,37H,3,6-10,16-17H2,1-2H3,(H,35,36)/t18-,22+,28+/m1/s1
InChIKeyCIVCPOQCEKVKTA-LXTALYMZSA-N
MW547.62 g/mol
LogP6.19
Rot. Bonds9

About (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine

(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (PubChem CID 175042907) has the molecular formula C29H34F5N5 and a molecular weight of 547.62 g/mol. Its IUPAC name is (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
PubChem CID175042907
Molecular FormulaC29H34F5N5
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC Name(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
SMILESC[C@@H]1Cc2cc(-c3cn[nH]c3)ccc2[C@@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)N1CC(C)(F)F
InChIInChI=1S/C29H34F5N5/c1-18-10-20-11-19(21-14-35-36-15-21)4-5-24(20)28(39(18)17-29(2,33)34)27-25(31)12-23(13-26(27)32)37-22-6-9-38(16-22)8-3-7-30/h4-5,11-15,18,22,28,37H,3,6-10,16-17H2,1-2H3,(H,35,36)/t18-,22+,28+/m1/s1
InChIKeyCIVCPOQCEKVKTA-LXTALYMZSA-N
XLogP6.19
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine with MolForge

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Related Compounds

N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3R)-3-methyl-6-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265491
(3S)-N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydroimidazo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 167431762
(3S)-N-[4-[(5S,7R)-2,2-difluoro-7-methyl-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 165147534
[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 166807503
(3R)-N-[3,5-dichloro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 164855363
[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 156894826
tert-butyl N-[2-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]ethyl]carbamate
CID 166071790
(3S)-N-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 166849370
(E)-3-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 134447273
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1S,3S)-3-methyl-6-(1H-pyrazol-5-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265475
[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 174207538
N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(1R,3R)-3-methyl-6-(1,2-oxazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]pyridin-3-amine
CID 146265458

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine (CID 175042907) is (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is C[C@@H]1Cc2cc(-c3cn[nH]c3)ccc2[C@@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)N1CC(C)(F)F.
What is the InChIKey of (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
The InChIKey is CIVCPOQCEKVKTA-LXTALYMZSA-N. The full InChI is InChI=1S/C29H34F5N5/c1-18-10-20-11-19(21-14-35-36-15-21)4-5-24(20)28(39(18)17-29(2,33)34)27-25(31)12-23(13-26(27)32)37-22-6-9-38(16-22)8-3-7-30/h4-5,11-15,18,22,28,37H,3,6-10,16-17H2,1-2H3,(H,35,36)/t18-,22+,28+/m1/s1.
What are the key properties of (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine?
(3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine has a molecular weight of 547.62 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[(1S,3R)-2-(2,2-difluoropropyl)-3-methyl-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine is sourced from PubChem (CID 175042907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).