N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide

C28H28FN5O2S — CID 25119656

IUPACN-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccccc2F)c2ccccc21
InChIInChI=1S/C28H28FN5O2S/c1-33-22-12-5-3-10-20(22)23(32-33)26(35)30-16-18-8-6-7-15-34(18)28(36)24-25(19-9-2-4-11-21(19)29)37-27(31-24)17-13-14-17/h2-5,9-12,17-18H,6-8,13-16H2,1H3,(H,30,35)/t18-/m0/s1
InChIKeyAUWBUZNNHTZKRP-SFHVURJKSA-N
MW517.63 g/mol
LogP5.14
Rot. Bonds6

About N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide

N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide (PubChem CID 25119656) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
PubChem CID25119656
Molecular FormulaC28H28FN5O2S
Molecular Weight517.63 g/mol
Exact Mass517.19
IUPAC NameN-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide
SMILESCn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccccc2F)c2ccccc21
InChIInChI=1S/C28H28FN5O2S/c1-33-22-12-5-3-10-20(22)23(32-33)26(35)30-16-18-8-6-7-15-34(18)28(36)24-25(19-9-2-4-11-21(19)29)37-27(31-24)17-13-14-17/h2-5,9-12,17-18H,6-8,13-16H2,1H3,(H,30,35)/t18-/m0/s1
InChIKeyAUWBUZNNHTZKRP-SFHVURJKSA-N
XLogP5.14
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
The IUPAC name of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide (CID 25119656) is N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide is Cn1nc(C(=O)NC[C@@H]2CCCCN2C(=O)c2nc(C3CC3)sc2-c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
The InChIKey is AUWBUZNNHTZKRP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-33-22-12-5-3-10-20(22)23(32-33)26(35)30-16-18-8-6-7-15-34(18)28(36)24-25(19-9-2-4-11-21(19)29)37-27(31-24)17-13-14-17/h2-5,9-12,17-18H,6-8,13-16H2,1H3,(H,30,35)/t18-/m0/s1.
What are the key properties of N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide?
N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[2-cyclopropyl-5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 25119656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).