N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine

C26H31F5N4O2 — CID 170264702

IUPACN-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine
SMILESCCCCN1CC[C@H](Nc2ccc([C@@H]3c4cc5c(cc4C[C@@H](C)N3CC(F)(F)F)OC(F)(F)O5)nc2)C1
InChIInChI=1S/C26H31F5N4O2/c1-3-4-8-34-9-7-19(14-34)33-18-5-6-21(32-13-18)24-20-12-23-22(36-26(30,31)37-23)11-17(20)10-16(2)35(24)15-25(27,28)29/h5-6,11-13,16,19,24,33H,3-4,7-10,14-15H2,1-2H3/t16-,19+,24+/m1/s1
InChIKeyKYYUMTZMMGGTAN-MTJJIEKYSA-N
MW526.55 g/mol
LogP5.59
Rot. Bonds7

About N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine

N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine (PubChem CID 170264702) has the molecular formula C26H31F5N4O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine.

Molecular Properties

Compound NameN-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine
PubChem CID170264702
Molecular FormulaC26H31F5N4O2
Molecular Weight526.55 g/mol
Exact Mass526.24
IUPAC NameN-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine
SMILESCCCCN1CC[C@H](Nc2ccc([C@@H]3c4cc5c(cc4C[C@@H](C)N3CC(F)(F)F)OC(F)(F)O5)nc2)C1
InChIInChI=1S/C26H31F5N4O2/c1-3-4-8-34-9-7-19(14-34)33-18-5-6-21(32-13-18)24-20-12-23-22(36-26(30,31)37-23)11-17(20)10-16(2)35(24)15-25(27,28)29/h5-6,11-13,16,19,24,33H,3-4,7-10,14-15H2,1-2H3/t16-,19+,24+/m1/s1
InChIKeyKYYUMTZMMGGTAN-MTJJIEKYSA-N
XLogP5.59
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine?
The IUPAC name of N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine (CID 170264702) is N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine.
What is the SMILES notation for N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine?
The canonical SMILES for N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine is CCCCN1CC[C@H](Nc2ccc([C@@H]3c4cc5c(cc4C[C@@H](C)N3CC(F)(F)F)OC(F)(F)O5)nc2)C1.
What is the InChIKey of N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine?
The InChIKey is KYYUMTZMMGGTAN-MTJJIEKYSA-N. The full InChI is InChI=1S/C26H31F5N4O2/c1-3-4-8-34-9-7-19(14-34)33-18-5-6-21(32-13-18)24-20-12-23-22(36-26(30,31)37-23)11-17(20)10-16(2)35(24)15-25(27,28)29/h5-6,11-13,16,19,24,33H,3-4,7-10,14-15H2,1-2H3/t16-,19+,24+/m1/s1.
What are the key properties of N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine?
N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine has a molecular weight of 526.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-butylpyrrolidin-3-yl]-6-[(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]pyridin-3-amine is sourced from PubChem (CID 170264702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).