N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C20H17F4N5O3 — CID 72544675

IUPACN-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C20H17F4N5O3/c21-15-8-12(1-2-17(15)32-20(22,23)24)27-19(31)11-7-14(16-3-5-26-28-16)18(25-9-11)29-6-4-13(30)10-29/h1-3,5,7-9,13,30H,4,6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1
InChIKeyYYIHNVSSVMZSLQ-CYBMUJFWSA-N
MW451.38 g/mol
LogP3.33
Rot. Bonds5

About N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 72544675) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID72544675
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC NameN-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C20H17F4N5O3/c21-15-8-12(1-2-17(15)32-20(22,23)24)27-19(31)11-7-14(16-3-5-26-28-16)18(25-9-11)29-6-4-13(30)10-29/h1-3,5,7-9,13,30H,4,6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1
InChIKeyYYIHNVSSVMZSLQ-CYBMUJFWSA-N
XLogP3.33
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 72544675) is N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1.
What is the InChIKey of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is YYIHNVSSVMZSLQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c21-15-8-12(1-2-17(15)32-20(22,23)24)27-19(31)11-7-14(16-3-5-26-28-16)18(25-9-11)29-6-4-13(30)10-29/h1-3,5,7-9,13,30H,4,6,10H2,(H,26,28)(H,27,31)/t13-/m1/s1.
What are the key properties of N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 451.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 72544675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).