(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine

C31H29FN6O — CID 69132633

IUPAC(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
SMILESCOc1ccc(F)cc1-c1ncc(NC[C@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C31H29FN6O/c1-18-25-12-19(7-9-29(25)38-37-18)26-14-23(17-36-31(26)27-13-21(32)8-10-30(27)39-2)34-16-22(33)11-20-15-35-28-6-4-3-5-24(20)28/h3-10,12-15,17,22,34-35H,11,16,33H2,1-2H3,(H,37,38)/t22-/m1/s1
InChIKeyCSBAIPDMYLWPTM-JOCHJYFZSA-N
MW520.61 g/mol
LogP6.21
Rot. Bonds8

About (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine

(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine (PubChem CID 69132633) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
PubChem CID69132633
Molecular FormulaC31H29FN6O
Molecular Weight520.61 g/mol
Exact Mass520.24
IUPAC Name(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
SMILESCOc1ccc(F)cc1-c1ncc(NC[C@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C31H29FN6O/c1-18-25-12-19(7-9-29(25)38-37-18)26-14-23(17-36-31(26)27-13-21(32)8-10-30(27)39-2)34-16-22(33)11-20-15-35-28-6-4-3-5-24(20)28/h3-10,12-15,17,22,34-35H,11,16,33H2,1-2H3,(H,37,38)/t22-/m1/s1
InChIKeyCSBAIPDMYLWPTM-JOCHJYFZSA-N
XLogP6.21
TPSA104.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The IUPAC name of (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine (CID 69132633) is (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine.
What is the SMILES notation for (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The canonical SMILES for (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine is COc1ccc(F)cc1-c1ncc(NC[C@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1.
What is the InChIKey of (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
The InChIKey is CSBAIPDMYLWPTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H29FN6O/c1-18-25-12-19(7-9-29(25)38-37-18)26-14-23(17-36-31(26)27-13-21(32)8-10-30(27)39-2)34-16-22(33)11-20-15-35-28-6-4-3-5-24(20)28/h3-10,12-15,17,22,34-35H,11,16,33H2,1-2H3,(H,37,38)/t22-/m1/s1.
What are the key properties of (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine?
(2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine has a molecular weight of 520.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-[6-(5-fluoro-2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine is sourced from PubChem (CID 69132633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).