N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C20H18ClF4N5O4 — CID 67265638

IUPACN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2ccncc2F)ccc1OCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClFN5O2.C2HF3O2/c1-25-17(14(19)9-23-25)13-8-11(2-3-16(13)27-7-5-21)24-18(26)12-4-6-22-10-15(12)20;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,21H2,1H3,(H,24,26);(H,6,7)
InChIKeyNUMZJGGKQFWBPZ-UHFFFAOYSA-N
MW503.84 g/mol
LogP3.50
Rot. Bonds6

About N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67265638) has the molecular formula C20H18ClF4N5O4 and a molecular weight of 503.84 g/mol. Its IUPAC name is N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67265638
Molecular FormulaC20H18ClF4N5O4
Molecular Weight503.84 g/mol
Exact Mass503.10
IUPAC NameN-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)c2ccncc2F)ccc1OCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClFN5O2.C2HF3O2/c1-25-17(14(19)9-23-25)13-8-11(2-3-16(13)27-7-5-21)24-18(26)12-4-6-22-10-15(12)20;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,21H2,1H3,(H,24,26);(H,6,7)
InChIKeyNUMZJGGKQFWBPZ-UHFFFAOYSA-N
XLogP3.50
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.84
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 11619867
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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 67265638) is N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1ncc(Cl)c1-c1cc(NC(=O)c2ccncc2F)ccc1OCCN.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NUMZJGGKQFWBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2.C2HF3O2/c1-25-17(14(19)9-23-25)13-8-11(2-3-16(13)27-7-5-21)24-18(26)12-4-6-22-10-15(12)20;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,21H2,1H3,(H,24,26);(H,6,7).
What are the key properties of N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 503.84 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67265638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).