1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide

C27H29ClF3N7O4 — CID 138636401

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(O)N3CCC(F)(F)C3)cc12
InChIInChI=1S/C27H29ClF3N7O4/c28-19-3-1-2-15(23(19)29)11-33-21(39)12-37(17-5-6-17)22(40)13-38-20-7-4-16(10-18(20)24(35-38)25(32)41)34-26(42)36-9-8-27(30,31)14-36/h1-4,7,10,17,26,34,42H,5-6,8-9,11-14H2,(H2,32,41)(H,33,39)
InChIKeyUQUYZRCRQZEWEN-UHFFFAOYSA-N
MW608.02 g/mol
LogP2.26
Rot. Bonds11

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide (PubChem CID 138636401) has the molecular formula C27H29ClF3N7O4 and a molecular weight of 608.02 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide
PubChem CID138636401
Molecular FormulaC27H29ClF3N7O4
Molecular Weight608.02 g/mol
Exact Mass607.19
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(O)N3CCC(F)(F)C3)cc12
InChIInChI=1S/C27H29ClF3N7O4/c28-19-3-1-2-15(23(19)29)11-33-21(39)12-37(17-5-6-17)22(40)13-38-20-7-4-16(10-18(20)24(35-38)25(32)41)34-26(42)36-9-8-27(30,31)14-36/h1-4,7,10,17,26,34,42H,5-6,8-9,11-14H2,(H2,32,41)(H,33,39)
InChIKeyUQUYZRCRQZEWEN-UHFFFAOYSA-N
XLogP2.26
TPSA145.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.02
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide (CID 138636401) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(O)N3CCC(F)(F)C3)cc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide?
The InChIKey is UQUYZRCRQZEWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O4/c28-19-3-1-2-15(23(19)29)11-33-21(39)12-37(17-5-6-17)22(40)13-38-20-7-4-16(10-18(20)24(35-38)25(32)41)34-26(42)36-9-8-27(30,31)14-36/h1-4,7,10,17,26,34,42H,5-6,8-9,11-14H2,(H2,32,41)(H,33,39).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide has a molecular weight of 608.02 g/mol, XLogP of 2.26, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[[(3,3-difluoropyrrolidin-1-yl)-hydroxymethyl]amino]indazole-3-carboxamide is sourced from PubChem (CID 138636401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).