2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid

C50H42F3N7O5S — CID 144619066

IUPAC2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2cccc(C[C@@H]3CC3c3cnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c(C(=O)NS(=O)(=O)C(F)(F)F)c3)c2)c1
InChIInChI=1S/C50H42F3N7O5S/c51-50(52,53)66(64,65)58-48(61)42-25-38(27-55-46(42)56-39-11-13-44-34(21-39)15-17-59(44)28-30-5-2-1-3-6-30)41-23-36(41)20-31-7-4-8-32(19-31)29-60-18-16-35-22-40(12-14-45(35)60)57-47-43(49(62)63)24-37(26-54-47)33-9-10-33/h1-8,11-19,21-22,24-27,33,36,41H,9-10,20,23,28-29H2,(H,54,57)(H,55,56)(H,58,61)(H,62,63)/t36-,41?/m1/s1
InChIKeyXJPYMWNSROLONU-AVSSQNABSA-N
MW909.99 g/mol
LogP10.47
Rot. Bonds15

About 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid

2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 144619066) has the molecular formula C50H42F3N7O5S and a molecular weight of 909.99 g/mol. Its IUPAC name is 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID144619066
Molecular FormulaC50H42F3N7O5S
Molecular Weight909.99 g/mol
Exact Mass909.29
IUPAC Name2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2cccc(C[C@@H]3CC3c3cnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c(C(=O)NS(=O)(=O)C(F)(F)F)c3)c2)c1
InChIInChI=1S/C50H42F3N7O5S/c51-50(52,53)66(64,65)58-48(61)42-25-38(27-55-46(42)56-39-11-13-44-34(21-39)15-17-59(44)28-30-5-2-1-3-6-30)41-23-36(41)20-31-7-4-8-32(19-31)29-60-18-16-35-22-40(12-14-45(35)60)57-47-43(49(62)63)24-37(26-54-47)33-9-10-33/h1-8,11-19,21-22,24-27,33,36,41H,9-10,20,23,28-29H2,(H,54,57)(H,55,56)(H,58,61)(H,62,63)/t36-,41?/m1/s1
InChIKeyXJPYMWNSROLONU-AVSSQNABSA-N
XLogP10.47
TPSA160.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.99
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid 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 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid (CID 144619066) is 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid is O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2cccc(C[C@@H]3CC3c3cnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c(C(=O)NS(=O)(=O)C(F)(F)F)c3)c2)c1.
What is the InChIKey of 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is XJPYMWNSROLONU-AVSSQNABSA-N. The full InChI is InChI=1S/C50H42F3N7O5S/c51-50(52,53)66(64,65)58-48(61)42-25-38(27-55-46(42)56-39-11-13-44-34(21-39)15-17-59(44)28-30-5-2-1-3-6-30)41-23-36(41)20-31-7-4-8-32(19-31)29-60-18-16-35-22-40(12-14-45(35)60)57-47-43(49(62)63)24-37(26-54-47)33-9-10-33/h1-8,11-19,21-22,24-27,33,36,41H,9-10,20,23,28-29H2,(H,54,57)(H,55,56)(H,58,61)(H,62,63)/t36-,41?/m1/s1.
What are the key properties of 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 909.99 g/mol, XLogP of 10.47, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-[[(1S)-2-[6-[(1-benzylindol-5-yl)amino]-5-(trifluoromethylsulfonylcarbamoyl)-3-pyridinyl]cyclopropyl]methyl]phenyl]methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 144619066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).