N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide

C32H33F6N7O2 — CID 137352430

IUPACN-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(NC(C)=O)CC3)nc12
InChIInChI=1S/C32H33F6N7O2/c1-4-18-11-20(12-21-16-39-30(43-29(18)21)41-24-8-6-23(7-9-24)40-17(2)46)26-15-27(44-45(26)3)42-28(47)14-19-13-22(31(33,34)35)5-10-25(19)32(36,37)38/h5,10-13,15-16,23-24H,4,6-9,14H2,1-3H3,(H,40,46)(H,39,41,43)(H,42,44,47)
InChIKeyDISTYWRFJHSVHJ-UHFFFAOYSA-N
MW661.65 g/mol
LogP6.67
Rot. Bonds8

About N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide

N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 137352430) has the molecular formula C32H33F6N7O2 and a molecular weight of 661.65 g/mol. Its IUPAC name is N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID137352430
Molecular FormulaC32H33F6N7O2
Molecular Weight661.65 g/mol
Exact Mass661.26
IUPAC NameN-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(NC(C)=O)CC3)nc12
InChIInChI=1S/C32H33F6N7O2/c1-4-18-11-20(12-21-16-39-30(43-29(18)21)41-24-8-6-23(7-9-24)40-17(2)46)26-15-27(44-45(26)3)42-28(47)14-19-13-22(31(33,34)35)5-10-25(19)32(36,37)38/h5,10-13,15-16,23-24H,4,6-9,14H2,1-3H3,(H,40,46)(H,39,41,43)(H,42,44,47)
InChIKeyDISTYWRFJHSVHJ-UHFFFAOYSA-N
XLogP6.67
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.65
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide (CID 137352430) is N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)nn2C)cc2cnc(NC3CCC(NC(C)=O)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is DISTYWRFJHSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N7O2/c1-4-18-11-20(12-21-16-39-30(43-29(18)21)41-24-8-6-23(7-9-24)40-17(2)46)26-15-27(44-45(26)3)42-28(47)14-19-13-22(31(33,34)35)5-10-25(19)32(36,37)38/h5,10-13,15-16,23-24H,4,6-9,14H2,1-3H3,(H,40,46)(H,39,41,43)(H,42,44,47).
What are the key properties of N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 661.65 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-acetamidocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).