N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine

C39H37ClF3N5O3 — CID 175514095

IUPACN-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine
SMILESCOc1nc(N[C@H]2CCc3c(-c4cccc(N)c4Cl)cccc32)c(C(F)(F)F)nc1C1OCCO1.C[C@@H]1CCN(c2cc3ccc4cc3c4c2)C1
InChIInChI=1S/C24H22ClF3N4O3.C15H15N/c1-33-22-19(23-34-10-11-35-23)31-20(24(26,27)28)21(32-22)30-17-9-8-13-12(4-2-5-14(13)17)15-6-3-7-16(29)18(15)25;1-10-4-5-16(9-10)13-6-11-2-3-12-7-14(11)15(12)8-13/h2-7,17,23H,8-11,29H2,1H3,(H,30,32);2-3,6-8,10H,4-5,9H2,1H3/t17-;10-/m01/s1
InChIKeyYOHGBLXETJLOFM-QAJMRZIHSA-N
MW716.20 g/mol
LogP9.27
Rot. Bonds6

About N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine

N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine (PubChem CID 175514095) has the molecular formula C39H37ClF3N5O3 and a molecular weight of 716.20 g/mol. Its IUPAC name is N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine.

Molecular Properties

Compound NameN-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine
PubChem CID175514095
Molecular FormulaC39H37ClF3N5O3
Molecular Weight716.20 g/mol
Exact Mass715.25
IUPAC NameN-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine
SMILESCOc1nc(N[C@H]2CCc3c(-c4cccc(N)c4Cl)cccc32)c(C(F)(F)F)nc1C1OCCO1.C[C@@H]1CCN(c2cc3ccc4cc3c4c2)C1
InChIInChI=1S/C24H22ClF3N4O3.C15H15N/c1-33-22-19(23-34-10-11-35-23)31-20(24(26,27)28)21(32-22)30-17-9-8-13-12(4-2-5-14(13)17)15-6-3-7-16(29)18(15)25;1-10-4-5-16(9-10)13-6-11-2-3-12-7-14(11)15(12)8-13/h2-7,17,23H,8-11,29H2,1H3,(H,30,32);2-3,6-8,10H,4-5,9H2,1H3/t17-;10-/m01/s1
InChIKeyYOHGBLXETJLOFM-QAJMRZIHSA-N
XLogP9.27
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.20
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine?
The IUPAC name of N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine (CID 175514095) is N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine.
What is the SMILES notation for N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine?
The canonical SMILES for N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine is COc1nc(N[C@H]2CCc3c(-c4cccc(N)c4Cl)cccc32)c(C(F)(F)F)nc1C1OCCO1.C[C@@H]1CCN(c2cc3ccc4cc3c4c2)C1.
What is the InChIKey of N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine?
The InChIKey is YOHGBLXETJLOFM-QAJMRZIHSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3.C15H15N/c1-33-22-19(23-34-10-11-35-23)31-20(24(26,27)28)21(32-22)30-17-9-8-13-12(4-2-5-14(13)17)15-6-3-7-16(29)18(15)25;1-10-4-5-16(9-10)13-6-11-2-3-12-7-14(11)15(12)8-13/h2-7,17,23H,8-11,29H2,1H3,(H,30,32);2-3,6-8,10H,4-5,9H2,1H3/t17-;10-/m01/s1.
What are the key properties of N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine?
N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine has a molecular weight of 716.20 g/mol, XLogP of 9.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-(3-amino-2-chlorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-(1,3-dioxolan-2-yl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-amine;(3R)-3-methyl-1-(4-tricyclo[4.4.0.02,9]deca-1,3,5,7,9-pentaenyl)pyrrolidine is sourced from PubChem (CID 175514095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).