(2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C24H20F4N8O3 — CID 88594336

IUPAC(2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C24H20F4N8O3/c25-14-5-2-1-4-13(14)12-36-19(15-7-9-39-34-15)10-16(33-36)21-30-11-17(20(29)32-21)31-22(37)18-6-3-8-35(18)23(38)24(26,27)28/h1-2,4-5,7,9-11,18H,3,6,8,12H2,(H,31,37)(H2,29,30,32)/t18-/m0/s1
InChIKeyPKDMNBNTYNQHRV-SFHVURJKSA-N
MW544.47 g/mol
LogP3.26
Rot. Bonds6

About (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 88594336) has the molecular formula C24H20F4N8O3 and a molecular weight of 544.47 g/mol. Its IUPAC name is (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID88594336
Molecular FormulaC24H20F4N8O3
Molecular Weight544.47 g/mol
Exact Mass544.16
IUPAC Name(2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C24H20F4N8O3/c25-14-5-2-1-4-13(14)12-36-19(15-7-9-39-34-15)10-16(33-36)21-30-11-17(20(29)32-21)31-22(37)18-6-3-8-35(18)23(38)24(26,27)28/h1-2,4-5,7,9-11,18H,3,6,8,12H2,(H,31,37)(H2,29,30,32)/t18-/m0/s1
InChIKeyPKDMNBNTYNQHRV-SFHVURJKSA-N
XLogP3.26
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 88594336) is (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is PKDMNBNTYNQHRV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20F4N8O3/c25-14-5-2-1-4-13(14)12-36-19(15-7-9-39-34-15)10-16(33-36)21-30-11-17(20(29)32-21)31-22(37)18-6-3-8-35(18)23(38)24(26,27)28/h1-2,4-5,7,9-11,18H,3,6,8,12H2,(H,31,37)(H2,29,30,32)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 544.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88594336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).