6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C43H42Cl2F2N10O7 — CID 138636273

IUPAC6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N[C@@H](CC2CC2)C(=O)NCc2cccc(Cl)c2F)c2cc(-c3cc(Cl)c(F)c(CNC(=O)[C@H](CO)NC(=O)Cn4nc(C(N)O)c5ccccc54)c3)ccc12
InChIInChI=1S/C43H42Cl2F2N10O7/c44-28-6-3-4-23(36(28)46)16-50-42(63)30(12-21-8-9-21)52-34(59)19-57-33-15-22(10-11-27(33)39(55-57)41(49)62)24-13-25(37(47)29(45)14-24)17-51-43(64)31(20-58)53-35(60)18-56-32-7-2-1-5-26(32)38(54-56)40(48)61/h1-7,10-11,13-15,21,30-31,40,58,61H,8-9,12,16-20,48H2,(H2,49,62)(H,50,63)(H,51,64)(H,52,59)(H,53,60)/t30-,31-,40?/m0/s1
InChIKeyCEFOKSQZOJVNAW-URPWHCFUSA-N
MW919.77 g/mol
LogP3.08
Rot. Bonds18

About 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 138636273) has the molecular formula C43H42Cl2F2N10O7 and a molecular weight of 919.77 g/mol. Its IUPAC name is 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID138636273
Molecular FormulaC43H42Cl2F2N10O7
Molecular Weight919.77 g/mol
Exact Mass918.26
IUPAC Name6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N[C@@H](CC2CC2)C(=O)NCc2cccc(Cl)c2F)c2cc(-c3cc(Cl)c(F)c(CNC(=O)[C@H](CO)NC(=O)Cn4nc(C(N)O)c5ccccc54)c3)ccc12
InChIInChI=1S/C43H42Cl2F2N10O7/c44-28-6-3-4-23(36(28)46)16-50-42(63)30(12-21-8-9-21)52-34(59)19-57-33-15-22(10-11-27(33)39(55-57)41(49)62)24-13-25(37(47)29(45)14-24)17-51-43(64)31(20-58)53-35(60)18-56-32-7-2-1-5-26(32)38(54-56)40(48)61/h1-7,10-11,13-15,21,30-31,40,58,61H,8-9,12,16-20,48H2,(H2,49,62)(H,50,63)(H,51,64)(H,52,59)(H,53,60)/t30-,31-,40?/m0/s1
InChIKeyCEFOKSQZOJVNAW-URPWHCFUSA-N
XLogP3.08
TPSA261.61 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.77
LogP ≤ 53.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 138636273) is 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N[C@@H](CC2CC2)C(=O)NCc2cccc(Cl)c2F)c2cc(-c3cc(Cl)c(F)c(CNC(=O)[C@H](CO)NC(=O)Cn4nc(C(N)O)c5ccccc54)c3)ccc12.
What is the InChIKey of 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is CEFOKSQZOJVNAW-URPWHCFUSA-N. The full InChI is InChI=1S/C43H42Cl2F2N10O7/c44-28-6-3-4-23(36(28)46)16-50-42(63)30(12-21-8-9-21)52-34(59)19-57-33-15-22(10-11-27(33)39(55-57)41(49)62)24-13-25(37(47)29(45)14-24)17-51-43(64)31(20-58)53-35(60)18-56-32-7-2-1-5-26(32)38(54-56)40(48)61/h1-7,10-11,13-15,21,30-31,40,58,61H,8-9,12,16-20,48H2,(H2,49,62)(H,50,63)(H,51,64)(H,52,59)(H,53,60)/t30-,31-,40?/m0/s1.
What are the key properties of 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 919.77 g/mol, XLogP of 3.08, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[(2S)-2-[[2-[3-[amino(hydroxy)methyl]indazol-1-yl]acetyl]amino]-3-hydroxypropanoyl]amino]methyl]-5-chloro-4-fluorophenyl]-1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-3-cyclopropyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 138636273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).