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

C24H25ClFN5O4 — CID 130324817

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@@H]2CCC[C@H]2O)c2ccccc12
InChIInChI=1S/C24H25ClFN5O4/c25-16-7-3-5-14(22(16)26)11-28-20(33)12-30(18-9-4-10-19(18)32)21(34)13-31-17-8-2-1-6-15(17)23(29-31)24(27)35/h1-3,5-8,18-19,32H,4,9-13H2,(H2,27,35)(H,28,33)/t18-,19-/m1/s1
InChIKeyHJSJOFSMZFKWQQ-RTBURBONSA-N
MW501.95 g/mol
LogP1.99
Rot. Bonds8

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130324817) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130324817
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@@H]2CCC[C@H]2O)c2ccccc12
InChIInChI=1S/C24H25ClFN5O4/c25-16-7-3-5-14(22(16)26)11-28-20(33)12-30(18-9-4-10-19(18)32)21(34)13-31-17-8-2-1-6-15(17)23(29-31)24(27)35/h1-3,5-8,18-19,32H,4,9-13H2,(H2,27,35)(H,28,33)/t18-,19-/m1/s1
InChIKeyHJSJOFSMZFKWQQ-RTBURBONSA-N
XLogP1.99
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 51.99
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]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130324817) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)[C@@H]2CCC[C@H]2O)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is HJSJOFSMZFKWQQ-RTBURBONSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c25-16-7-3-5-14(22(16)26)11-28-20(33)12-30(18-9-4-10-19(18)32)21(34)13-31-17-8-2-1-6-15(17)23(29-31)24(27)35/h1-3,5-8,18-19,32H,4,9-13H2,(H2,27,35)(H,28,33)/t18-,19-/m1/s1.
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 1.99, 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]-[(1R,2R)-2-hydroxycyclopentyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130324817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).