1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C20H25F4N7O2 — CID 59579848

IUPAC1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nc(-n2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(C(F)(F)F)n2)ncc1F
InChIInChI=1S/C20H25F4N7O2/c21-14-10-26-18(28-16(14)25)31-11-13(15(29-31)20(22,23)24)17(32)27-12-19(4-2-1-3-5-19)30-6-8-33-9-7-30/h10-11H,1-9,12H2,(H,27,32)(H2,25,26,28)
InChIKeyMIPOSOYHOIZXBJ-UHFFFAOYSA-N
MW471.46 g/mol
LogP2.17
Rot. Bonds5

About 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 59579848) has the molecular formula C20H25F4N7O2 and a molecular weight of 471.46 g/mol. Its IUPAC name is 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID59579848
Molecular FormulaC20H25F4N7O2
Molecular Weight471.46 g/mol
Exact Mass471.20
IUPAC Name1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nc(-n2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(C(F)(F)F)n2)ncc1F
InChIInChI=1S/C20H25F4N7O2/c21-14-10-26-18(28-16(14)25)31-11-13(15(29-31)20(22,23)24)17(32)27-12-19(4-2-1-3-5-19)30-6-8-33-9-7-30/h10-11H,1-9,12H2,(H,27,32)(H2,25,26,28)
InChIKeyMIPOSOYHOIZXBJ-UHFFFAOYSA-N
XLogP2.17
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 59579848) is 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nc(-n2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(C(F)(F)F)n2)ncc1F.
What is the InChIKey of 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MIPOSOYHOIZXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F4N7O2/c21-14-10-26-18(28-16(14)25)31-11-13(15(29-31)20(22,23)24)17(32)27-12-19(4-2-1-3-5-19)30-6-8-33-9-7-30/h10-11H,1-9,12H2,(H,27,32)(H2,25,26,28).
What are the key properties of 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-fluoropyrimidin-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 59579848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).