2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide

C24H27FN6O3S — CID 53321249

IUPAC2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
SMILESCOc1ccc(CN2CCCC(n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1
InChIInChI=1S/C24H27FN6O3S/c1-34-15-5-4-13(18(25)9-15)10-30-8-2-3-14(11-30)31-12-17-19(29-31)7-6-16-20(22(26)32)23(28-24(27)33)35-21(16)17/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3,(H2,26,32)(H3,27,28,33)
InChIKeyVVKXYKWOSXQDEZ-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.28
Rot. Bonds6

About 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide

2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide (PubChem CID 53321249) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
PubChem CID53321249
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide
SMILESCOc1ccc(CN2CCCC(n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1
InChIInChI=1S/C24H27FN6O3S/c1-34-15-5-4-13(18(25)9-15)10-30-8-2-3-14(11-30)31-12-17-19(29-31)7-6-16-20(22(26)32)23(28-24(27)33)35-21(16)17/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3,(H2,26,32)(H3,27,28,33)
InChIKeyVVKXYKWOSXQDEZ-UHFFFAOYSA-N
XLogP3.28
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide (CID 53321249) is 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide is COc1ccc(CN2CCCC(n3cc4c(n3)CCc3c-4sc(NC(N)=O)c3C(N)=O)C2)c(F)c1.
What is the InChIKey of 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
The InChIKey is VVKXYKWOSXQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-34-15-5-4-13(18(25)9-15)10-30-8-2-3-14(11-30)31-12-17-19(29-31)7-6-16-20(22(26)32)23(28-24(27)33)35-21(16)17/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3,(H2,26,32)(H3,27,28,33).
What are the key properties of 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide?
2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-7-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-4,5-dihydrothieno[2,3-e]indazole-3-carboxamide is sourced from PubChem (CID 53321249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).