N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide

C26H25F3N6O — CID 20626388

IUPACN-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H25F3N6O/c1-15(36)30-20-12-6-3-9-17(20)22-14-23(33-25-18-10-4-7-13-21(18)34-35-25)32-24(31-22)16-8-2-5-11-19(16)26(27,28)29/h2,4-5,7-8,10-11,13-14,17,20H,3,6,9,12H2,1H3,(H,30,36)(H2,31,32,33,34,35)
InChIKeyYVDMIZLYWVTIRY-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.94
Rot. Bonds5

About N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide

N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide (PubChem CID 20626388) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide
PubChem CID20626388
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC NameN-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C26H25F3N6O/c1-15(36)30-20-12-6-3-9-17(20)22-14-23(33-25-18-10-4-7-13-21(18)34-35-25)32-24(31-22)16-8-2-5-11-19(16)26(27,28)29/h2,4-5,7-8,10-11,13-14,17,20H,3,6,9,12H2,1H3,(H,30,36)(H2,31,32,33,34,35)
InChIKeyYVDMIZLYWVTIRY-UHFFFAOYSA-N
XLogP5.94
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide?
The IUPAC name of N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide (CID 20626388) is N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide.
What is the SMILES notation for N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide?
The canonical SMILES for N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide is CC(=O)NC1CCCCC1c1cc(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide?
The InChIKey is YVDMIZLYWVTIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-15(36)30-20-12-6-3-9-17(20)22-14-23(33-25-18-10-4-7-13-21(18)34-35-25)32-24(31-22)16-8-2-5-11-19(16)26(27,28)29/h2,4-5,7-8,10-11,13-14,17,20H,3,6,9,12H2,1H3,(H,30,36)(H2,31,32,33,34,35).
What are the key properties of N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide?
N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide has a molecular weight of 494.52 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]cyclohexyl]acetamide is sourced from PubChem (CID 20626388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).