(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride

C52H44Cl5F3N8O5 — CID 160871968

IUPAC(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF
InChIInChI=1S/C25H17Cl2FN4O2.C16H11ClN2O3.C9H8ClFN2.CH3F.CH4.ClH/c26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;1-2;;/h1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;1D;;
InChIKeyIYCXKSCUWSUWJZ-DLWAKCFRSA-N
MW1096.24 g/mol
LogP12.16
Rot. Bonds9

About (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride

(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride (PubChem CID 160871968) has the molecular formula C52H44Cl5F3N8O5 and a molecular weight of 1096.24 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
PubChem CID160871968
Molecular FormulaC52H44Cl5F3N8O5
Molecular Weight1096.24 g/mol
Exact Mass1093.19
IUPAC Name(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
SMILESC.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF
InChIInChI=1S/C25H17Cl2FN4O2.C16H11ClN2O3.C9H8ClFN2.CH3F.CH4.ClH/c26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;1-2;;/h1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;1D;;
InChIKeyIYCXKSCUWSUWJZ-DLWAKCFRSA-N
XLogP12.16
TPSA193.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.24
LogP ≤ 512.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride with MolForge

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3,5-Dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate
CID 157104163
3,5-dichloro-4-(chloromethyl)pyridine-2-carboxylic acid;3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;3,7-dimethyl-5-(trifluoromethyl)-1H-indole
CID 158096168
CID 160338613
CID 160338613
4-chloro-1H-indole-5-carboxylic acid;N-[2-(6-chloropyridin-3-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]decan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
The IUPAC name of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride (CID 160871968) is (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride.
What is the SMILES notation for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
The canonical SMILES for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride is C.Cl.NCc1cc2c(Cl)c[nH]c2cc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF.
What is the InChIKey of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
The InChIKey is IYCXKSCUWSUWJZ-DLWAKCFRSA-N. The full InChI is InChI=1S/C25H17Cl2FN4O2.C16H11ClN2O3.C9H8ClFN2.CH3F.CH4.ClH/c26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;10-7-4-13-9-2-8(11)5(3-12)1-6(7)9;1-2;;/h1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1-2,4,13H,3,12H2;1H3;1H4;1H/i;;;1D;;.
What are the key properties of (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?
(3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride has a molecular weight of 1096.24 g/mol, XLogP of 12.16, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1H-indol-5-yl)methanamine;N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride is sourced from PubChem (CID 160871968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).