N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide

C16H21FN6O3 — CID 167893619

IUPACN-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide
SMILESCC(NC(N)=O)C(=O)N(C)CCN(C)C(=O)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C16H21FN6O3/c1-9(19-16(18)26)14(24)22(2)6-7-23(3)15(25)13-11-8-10(17)4-5-12(11)20-21-13/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H3,18,19,26)
InChIKeyXUVHKYWTPZAWJJ-UHFFFAOYSA-N
MW364.38 g/mol
LogP0.29
Rot. Bonds6

About N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide

N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide (PubChem CID 167893619) has the molecular formula C16H21FN6O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide
PubChem CID167893619
Molecular FormulaC16H21FN6O3
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC NameN-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide
SMILESCC(NC(N)=O)C(=O)N(C)CCN(C)C(=O)c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C16H21FN6O3/c1-9(19-16(18)26)14(24)22(2)6-7-23(3)15(25)13-11-8-10(17)4-5-12(11)20-21-13/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H3,18,19,26)
InChIKeyXUVHKYWTPZAWJJ-UHFFFAOYSA-N
XLogP0.29
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide (CID 167893619) is N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide is CC(NC(N)=O)C(=O)N(C)CCN(C)C(=O)c1n[nH]c2ccc(F)cc12.
What is the InChIKey of N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide?
The InChIKey is XUVHKYWTPZAWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O3/c1-9(19-16(18)26)14(24)22(2)6-7-23(3)15(25)13-11-8-10(17)4-5-12(11)20-21-13/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)(H3,18,19,26).
What are the key properties of N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide?
N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide has a molecular weight of 364.38 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(carbamoylamino)propanoyl-methylamino]ethyl]-5-fluoro-N-methyl-1H-indazole-3-carboxamide is sourced from PubChem (CID 167893619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).