(2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C26H27F2N5O4 — CID 165138692

IUPAC(2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc2)nc1F
InChIInChI=1S/C26H27F2N5O4/c1-15(2)18-8-9-19(29-24(18)28)23(16-6-4-3-5-7-16)31-25(36)20-12-17(27)13-33(20)22(35)14-32-11-10-21(34)30-26(32)37/h3-11,15,17,20,23H,12-14H2,1-2H3,(H,31,36)(H,30,34,37)/t17-,20+,23+/m1/s1
InChIKeyFRVVILCKVXRONA-MONBJTKQSA-N
MW511.53 g/mol
LogP2.04
Rot. Bonds7

About (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165138692) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165138692
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name(2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc2)nc1F
InChIInChI=1S/C26H27F2N5O4/c1-15(2)18-8-9-19(29-24(18)28)23(16-6-4-3-5-7-16)31-25(36)20-12-17(27)13-33(20)22(35)14-32-11-10-21(34)30-26(32)37/h3-11,15,17,20,23H,12-14H2,1-2H3,(H,31,36)(H,30,34,37)/t17-,20+,23+/m1/s1
InChIKeyFRVVILCKVXRONA-MONBJTKQSA-N
XLogP2.04
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165138692) is (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc2)nc1F.
What is the InChIKey of (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is FRVVILCKVXRONA-MONBJTKQSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-15(2)18-8-9-19(29-24(18)28)23(16-6-4-3-5-7-16)31-25(36)20-12-17(27)13-33(20)22(35)14-32-11-10-21(34)30-26(32)37/h3-11,15,17,20,23H,12-14H2,1-2H3,(H,31,36)(H,30,34,37)/t17-,20+,23+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).