trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide

C26H27N5OS — CID 71559536

IUPACtrans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCCC2)n1
InChIInChI=1S/C26H27N5OS/c1-15-12-19(15)25(32)28-26-23(22-9-5-8-20(27-22)16-6-3-4-7-16)24(30-33-26)17-10-11-21-18(13-17)14-31(2)29-21/h5,8-11,13-16,19H,3-4,6-7,12H2,1-2H3,(H,28,32)/t15-,19-/m1/s1
InChIKeyQQBUKBJTUTUJSQ-DNVCBOLYSA-N
MW457.60 g/mol
LogP6.01
Rot. Bonds5

About trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 71559536) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID71559536
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Nametrans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCCC2)n1
InChIInChI=1S/C26H27N5OS/c1-15-12-19(15)25(32)28-26-23(22-9-5-8-20(27-22)16-6-3-4-7-16)24(30-33-26)17-10-11-21-18(13-17)14-31(2)29-21/h5,8-11,13-16,19H,3-4,6-7,12H2,1-2H3,(H,28,32)/t15-,19-/m1/s1
InChIKeyQQBUKBJTUTUJSQ-DNVCBOLYSA-N
XLogP6.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide (CID 71559536) is trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CCCC2)n1.
What is the InChIKey of trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is QQBUKBJTUTUJSQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-15-12-19(15)25(32)28-26-23(22-9-5-8-20(27-22)16-6-3-4-7-16)24(30-33-26)17-10-11-21-18(13-17)14-31(2)29-21/h5,8-11,13-16,19H,3-4,6-7,12H2,1-2H3,(H,28,32)/t15-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-(6-cyclopentyl-2-pyridinyl)-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 71559536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).