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

C22H20FN5O3 — CID 71283425

IUPAC6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN5O3/c23-14-5-9-16(10-6-14)31-15-7-3-13(4-8-15)22-26-17(20(24)29)12-19(27-22)28-11-1-2-18(28)21(25)30/h3-10,12,18H,1-2,11H2,(H2,24,29)(H2,25,30)/t18-/m0/s1
InChIKeyLRBXLVFQDQKSDR-SFHVURJKSA-N
MW421.43 g/mol
LogP2.63
Rot. Bonds6

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

6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283425) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283425
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN5O3/c23-14-5-9-16(10-6-14)31-15-7-3-13(4-8-15)22-26-17(20(24)29)12-19(27-22)28-11-1-2-18(28)21(25)30/h3-10,12,18H,1-2,11H2,(H2,24,29)(H2,25,30)/t18-/m0/s1
InChIKeyLRBXLVFQDQKSDR-SFHVURJKSA-N
XLogP2.63
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.63
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-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283425) is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is LRBXLVFQDQKSDR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-14-5-9-16(10-6-14)31-15-7-3-13(4-8-15)22-26-17(20(24)29)12-19(27-22)28-11-1-2-18(28)21(25)30/h3-10,12,18H,1-2,11H2,(H2,24,29)(H2,25,30)/t18-/m0/s1.
What are the key properties of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 2.63, 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-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).