1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide

C25H27ClFN5O4 — CID 130299591

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC(O)CC2)c2ccccc12
InChIInChI=1S/C25H27ClFN5O4/c26-19-6-3-4-15(23(19)27)12-29-21(34)13-31(16-8-10-17(33)11-9-16)22(35)14-32-20-7-2-1-5-18(20)24(30-32)25(28)36/h1-7,16-17,33H,8-14H2,(H2,28,36)(H,29,34)
InChIKeyUCURKUCWNOMFRZ-UHFFFAOYSA-N
MW515.97 g/mol
LogP2.38
Rot. Bonds8

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299591) has the molecular formula C25H27ClFN5O4 and a molecular weight of 515.97 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299591
Molecular FormulaC25H27ClFN5O4
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC(O)CC2)c2ccccc12
InChIInChI=1S/C25H27ClFN5O4/c26-19-6-3-4-15(23(19)27)12-29-21(34)13-31(16-8-10-17(33)11-9-16)22(35)14-32-20-7-2-1-5-18(20)24(30-32)25(28)36/h1-7,16-17,33H,8-14H2,(H2,28,36)(H,29,34)
InChIKeyUCURKUCWNOMFRZ-UHFFFAOYSA-N
XLogP2.38
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299591) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC(O)CC2)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is UCURKUCWNOMFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O4/c26-19-6-3-4-15(23(19)27)12-29-21(34)13-31(16-8-10-17(33)11-9-16)22(35)14-32-20-7-2-1-5-18(20)24(30-32)25(28)36/h1-7,16-17,33H,8-14H2,(H2,28,36)(H,29,34).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 515.97 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(4-hydroxycyclohexyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).