1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide

C23H21ClF3N5O3 — CID 130299588

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(F)(F)C2)c2ccccc12
InChIInChI=1S/C23H21ClF3N5O3/c24-16-6-3-4-13(20(16)25)10-29-18(33)11-31(14-8-23(26,27)9-14)19(34)12-32-17-7-2-1-5-15(17)21(30-32)22(28)35/h1-7,14H,8-12H2,(H2,28,35)(H,29,33)
InChIKeyPQKVMGUKDQCPRP-UHFFFAOYSA-N
MW507.90 g/mol
LogP2.87
Rot. Bonds8

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299588) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299588
Molecular FormulaC23H21ClF3N5O3
Molecular Weight507.90 g/mol
Exact Mass507.13
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(F)(F)C2)c2ccccc12
InChIInChI=1S/C23H21ClF3N5O3/c24-16-6-3-4-13(20(16)25)10-29-18(33)11-31(14-8-23(26,27)9-14)19(34)12-32-17-7-2-1-5-15(17)21(30-32)22(28)35/h1-7,14H,8-12H2,(H2,28,35)(H,29,33)
InChIKeyPQKVMGUKDQCPRP-UHFFFAOYSA-N
XLogP2.87
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299588) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(F)(F)C2)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is PQKVMGUKDQCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c24-16-6-3-4-13(20(16)25)10-29-18(33)11-31(14-8-23(26,27)9-14)19(34)12-32-17-7-2-1-5-15(17)21(30-32)22(28)35/h1-7,14H,8-12H2,(H2,28,35)(H,29,33).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3,3-difluorocyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).