N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

C27H22FN5O4 — CID 141244825

IUPACN-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C1([C@H](Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3)n2)OC=CO1
InChIInChI=1S/C27H22FN5O4/c28-20-10-8-19(9-11-20)22-12-14-33(32-22)24-21(7-4-13-30-24)25(34)31-23(17-18-5-2-1-3-6-18)27(26(29)35)36-15-16-37-27/h1-16,23H,17H2,(H2,29,35)(H,31,34)/t23-/m0/s1
InChIKeyPMNZSNCFMKTLED-QHCPKHFHSA-N
MW499.50 g/mol
LogP3.11
Rot. Bonds8

About N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 141244825) has the molecular formula C27H22FN5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID141244825
Molecular FormulaC27H22FN5O4
Molecular Weight499.50 g/mol
Exact Mass499.17
IUPAC NameN-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C1([C@H](Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3)n2)OC=CO1
InChIInChI=1S/C27H22FN5O4/c28-20-10-8-19(9-11-20)22-12-14-33(32-22)24-21(7-4-13-30-24)25(34)31-23(17-18-5-2-1-3-6-18)27(26(29)35)36-15-16-37-27/h1-16,23H,17H2,(H2,29,35)(H,31,34)/t23-/m0/s1
InChIKeyPMNZSNCFMKTLED-QHCPKHFHSA-N
XLogP3.11
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 141244825) is N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C1([C@H](Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3)n2)OC=CO1.
What is the InChIKey of N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is PMNZSNCFMKTLED-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22FN5O4/c28-20-10-8-19(9-11-20)22-12-14-33(32-22)24-21(7-4-13-30-24)25(34)31-23(17-18-5-2-1-3-6-18)27(26(29)35)36-15-16-37-27/h1-16,23H,17H2,(H2,29,35)(H,31,34)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?
N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 141244825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).