(2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

C31H31Cl2FN6O4 — CID 71019537

IUPAC(2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NCC(O)(CF)CNC(=O)c2c(Cl)cccc2Cl)c2cnn(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2c1
InChIInChI=1S/C31H31Cl2FN6O4/c1-18-11-24(36-16-31(44,15-34)17-37-29(42)27-22(32)7-3-8-23(27)33)21-14-38-40(26(21)12-18)20-6-2-5-19(13-20)30(43)39-10-4-9-25(39)28(35)41/h2-3,5-8,11-14,25,36,44H,4,9-10,15-17H2,1H3,(H2,35,41)(H,37,42)/t25-,31?/m1/s1
InChIKeyMSBGXXIRXHDNHF-KZQYXEPFSA-N
MW641.53 g/mol
LogP4.27
Rot. Bonds10

About (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

(2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 71019537) has the molecular formula C31H31Cl2FN6O4 and a molecular weight of 641.53 g/mol. Its IUPAC name is (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID71019537
Molecular FormulaC31H31Cl2FN6O4
Molecular Weight641.53 g/mol
Exact Mass640.18
IUPAC Name(2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NCC(O)(CF)CNC(=O)c2c(Cl)cccc2Cl)c2cnn(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2c1
InChIInChI=1S/C31H31Cl2FN6O4/c1-18-11-24(36-16-31(44,15-34)17-37-29(42)27-22(32)7-3-8-23(27)33)21-14-38-40(26(21)12-18)20-6-2-5-19(13-20)30(43)39-10-4-9-25(39)28(35)41/h2-3,5-8,11-14,25,36,44H,4,9-10,15-17H2,1H3,(H2,35,41)(H,37,42)/t25-,31?/m1/s1
InChIKeyMSBGXXIRXHDNHF-KZQYXEPFSA-N
XLogP4.27
TPSA142.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.53
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[3-[4-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 24782661
1-[3-[4-[5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexyl]-6-methylindazol-1-yl]benzoyl]piperidine-2-carboxamide
CID 59152128
1-fluoro-2-[[(6-methyl-1-phenylindazol-4-yl)amino]methyl]-3-(propylamino)propan-2-ol
CID 69028239
N-(2-amino-2-oxoethyl)-3-[6-methyl-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-[(N-propan-2-ylanilino)methyl]propyl]amino]indazol-1-yl]benzamide
CID 162586520
(2S)-1-[3-[5-[(2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 143897072
(2S)-1-[3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 57432087
[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid
CID 68528067
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
CID 24782160
(2R)-1-[3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzoyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90708137
benzyl 3-[4-[[2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 143791709
benzyl 3-[4-[[2-[[di(propan-2-yl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoate
CID 71019792
2,3-difluoro-N-[3,3,3-trifluoro-2-[[[1-(4-fluorophenyl)-6-methylindazol-4-yl]amino]methyl]-2-hydroxypropyl]benzamide
CID 87617756

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (CID 71019537) is (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is Cc1cc(NCC(O)(CF)CNC(=O)c2c(Cl)cccc2Cl)c2cnn(-c3cccc(C(=O)N4CCC[C@@H]4C(N)=O)c3)c2c1.
What is the InChIKey of (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is MSBGXXIRXHDNHF-KZQYXEPFSA-N. The full InChI is InChI=1S/C31H31Cl2FN6O4/c1-18-11-24(36-16-31(44,15-34)17-37-29(42)27-22(32)7-3-8-23(27)33)21-14-38-40(26(21)12-18)20-6-2-5-19(13-20)30(43)39-10-4-9-25(39)28(35)41/h2-3,5-8,11-14,25,36,44H,4,9-10,15-17H2,1H3,(H2,35,41)(H,37,42)/t25-,31?/m1/s1.
What are the key properties of (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
(2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 641.53 g/mol, XLogP of 4.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-[[2-[[(2,6-dichlorobenzoyl)amino]methyl]-3-fluoro-2-hydroxypropyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71019537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).