(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

C26H29Cl2F4N5 — CID 164855363

IUPAC(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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(Cl)cc(N[C@@H]3CCN(CCCF)C3)cc2Cl)N1CC(F)(F)F
InChIInChI=1S/C26H29Cl2F4N5/c1-15-9-19-18(3-4-23-20(19)12-33-35-23)25(37(15)14-26(30,31)32)24-21(27)10-17(11-22(24)28)34-16-5-8-36(13-16)7-2-6-29/h3-4,10-12,15-16,25,34H,2,5-9,13-14H2,1H3,(H,33,35)/t15-,16-,25+/m1/s1
InChIKeyOFRPJDJODHPJHR-RKPUJPDHSA-N
MW558.45 g/mol
LogP6.61
Rot. Bonds7

About (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

(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 (PubChem CID 164855363) has the molecular formula C26H29Cl2F4N5 and a molecular weight of 558.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164855363
Molecular FormulaC26H29Cl2F4N5
Molecular Weight558.45 g/mol
Exact Mass557.17
IUPAC Name(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
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(Cl)cc(N[C@@H]3CCN(CCCF)C3)cc2Cl)N1CC(F)(F)F
InChIInChI=1S/C26H29Cl2F4N5/c1-15-9-19-18(3-4-23-20(19)12-33-35-23)25(37(15)14-26(30,31)32)24-21(27)10-17(11-22(24)28)34-16-5-8-36(13-16)7-2-6-29/h3-4,10-12,15-16,25,34H,2,5-9,13-14H2,1H3,(H,33,35)/t15-,16-,25+/m1/s1
InChIKeyOFRPJDJODHPJHR-RKPUJPDHSA-N
XLogP6.61
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(Cl)cc(N[C@@H]3CCN(CCCF)C3)cc2Cl)N1CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is OFRPJDJODHPJHR-RKPUJPDHSA-N. The full InChI is InChI=1S/C26H29Cl2F4N5/c1-15-9-19-18(3-4-23-20(19)12-33-35-23)25(37(15)14-26(30,31)32)24-21(27)10-17(11-22(24)28)34-16-5-8-36(13-16)7-2-6-29/h3-4,10-12,15-16,25,34H,2,5-9,13-14H2,1H3,(H,33,35)/t15-,16-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.45 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).