5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

C27H31ClFN7O4 — CID 130299683

IUPAC5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C27H31ClFN7O4/c1-27(2,3)33-26(40)32-16-7-10-20-18(11-16)24(25(30)39)34-36(20)14-22(38)35(17-8-9-17)13-21(37)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,39)(H,31,37)(H2,32,33,40)
InChIKeyGMYHAAHBTSBLRX-UHFFFAOYSA-N
MW572.04 g/mol
LogP3.16
Rot. Bonds9

About 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide

5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299683) has the molecular formula C27H31ClFN7O4 and a molecular weight of 572.04 g/mol. Its IUPAC name is 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299683
Molecular FormulaC27H31ClFN7O4
Molecular Weight572.04 g/mol
Exact Mass571.21
IUPAC Name5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)NC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C27H31ClFN7O4/c1-27(2,3)33-26(40)32-16-7-10-20-18(11-16)24(25(30)39)34-36(20)14-22(38)35(17-8-9-17)13-21(37)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,39)(H,31,37)(H2,32,33,40)
InChIKeyGMYHAAHBTSBLRX-UHFFFAOYSA-N
XLogP3.16
TPSA151.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.04
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299683) is 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)NC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is GMYHAAHBTSBLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN7O4/c1-27(2,3)33-26(40)32-16-7-10-20-18(11-16)24(25(30)39)34-36(20)14-22(38)35(17-8-9-17)13-21(37)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,39)(H,31,37)(H2,32,33,40).
What are the key properties of 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 572.04 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).