N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C25H28F3N7O — CID 71552097

IUPACN-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESNc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H28F3N7O/c26-25(27,28)16-3-6-22-20(9-16)24(33-14-32-22)31-11-23(36)34-17-12-35(13-17)18-4-1-15(2-5-18)19-7-8-30-10-21(19)29/h3,6-10,14-15,17-18H,1-2,4-5,11-13,29H2,(H,34,36)(H,31,32,33)
InChIKeyZHSWLZQOHOYDQW-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.56
Rot. Bonds6

About N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 71552097) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID71552097
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC NameN-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESNc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H28F3N7O/c26-25(27,28)16-3-6-22-20(9-16)24(33-14-32-22)31-11-23(36)34-17-12-35(13-17)18-4-1-15(2-5-18)19-7-8-30-10-21(19)29/h3,6-10,14-15,17-18H,1-2,4-5,11-13,29H2,(H,34,36)(H,31,32,33)
InChIKeyZHSWLZQOHOYDQW-UHFFFAOYSA-N
XLogP3.56
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 71552097) is N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is Nc1cnccc1C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is ZHSWLZQOHOYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c26-25(27,28)16-3-6-22-20(9-16)24(33-14-32-22)31-11-23(36)34-17-12-35(13-17)18-4-1-15(2-5-18)19-7-8-30-10-21(19)29/h3,6-10,14-15,17-18H,1-2,4-5,11-13,29H2,(H,34,36)(H,31,32,33).
What are the key properties of N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 499.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-amino-4-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 71552097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).