6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C22H19ClFN5O3 — CID 71283555

IUPAC6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C22H19ClFN5O3/c23-13-5-8-18(15(24)10-13)32-14-6-3-12(4-7-14)22-27-16(20(25)30)11-19(28-22)29-9-1-2-17(29)21(26)31/h3-8,10-11,17H,1-2,9H2,(H2,25,30)(H2,26,31)/t17-/m0/s1
InChIKeyMUEAMLGBSRPYST-KRWDZBQOSA-N
MW455.88 g/mol
LogP3.28
Rot. Bonds6

About 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283555) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283555
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C22H19ClFN5O3/c23-13-5-8-18(15(24)10-13)32-14-6-3-12(4-7-14)22-27-16(20(25)30)11-19(28-22)29-9-1-2-17(29)21(26)31/h3-8,10-11,17H,1-2,9H2,(H2,25,30)(H2,26,31)/t17-/m0/s1
InChIKeyMUEAMLGBSRPYST-KRWDZBQOSA-N
XLogP3.28
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283555) is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is MUEAMLGBSRPYST-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-13-5-8-18(15(24)10-13)32-14-6-3-12(4-7-14)22-27-16(20(25)30)11-19(28-22)29-9-1-2-17(29)21(26)31/h3-8,10-11,17H,1-2,9H2,(H2,25,30)(H2,26,31)/t17-/m0/s1.
What are the key properties of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 455.88 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).