N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane

C30H37F2N5O4 — CID 171097171

IUPACN-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane
SMILESCC.CC1CN(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC3)c(F)n2)C(=O)N(C)C1=O
InChIInChI=1S/C28H31F2N5O4.C2H6/c1-16-13-34(28(39)33(2)27(16)38)15-23(36)35-14-19(29)12-22(35)26(37)32-24(18-6-4-3-5-7-18)21-11-10-20(17-8-9-17)25(30)31-21;1-2/h3-7,10-11,16-17,19,22,24H,8-9,12-15H2,1-2H3,(H,32,37);1-2H3
InChIKeyCYIPDKPPKRJUDK-UHFFFAOYSA-N
MW569.65 g/mol
LogP3.80
Rot. Bonds7

About N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane

N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane (PubChem CID 171097171) has the molecular formula C30H37F2N5O4 and a molecular weight of 569.65 g/mol. Its IUPAC name is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane
PubChem CID171097171
Molecular FormulaC30H37F2N5O4
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC NameN-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane
SMILESCC.CC1CN(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC3)c(F)n2)C(=O)N(C)C1=O
InChIInChI=1S/C28H31F2N5O4.C2H6/c1-16-13-34(28(39)33(2)27(16)38)15-23(36)35-14-19(29)12-22(35)26(37)32-24(18-6-4-3-5-7-18)21-11-10-20(17-8-9-17)25(30)31-21;1-2/h3-7,10-11,16-17,19,22,24H,8-9,12-15H2,1-2H3,(H,32,37);1-2H3
InChIKeyCYIPDKPPKRJUDK-UHFFFAOYSA-N
XLogP3.80
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane (CID 171097171) is N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane is CC.CC1CN(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC3)c(F)n2)C(=O)N(C)C1=O.
What is the InChIKey of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane?
The InChIKey is CYIPDKPPKRJUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4.C2H6/c1-16-13-34(28(39)33(2)27(16)38)15-23(36)35-14-19(29)12-22(35)26(37)32-24(18-6-4-3-5-7-18)21-11-10-20(17-8-9-17)25(30)31-21;1-2/h3-7,10-11,16-17,19,22,24H,8-9,12-15H2,1-2H3,(H,32,37);1-2H3.
What are the key properties of N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane?
N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane has a molecular weight of 569.65 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-1-[2-(3,5-dimethyl-2,4-dioxo-1,3-diazinan-1-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 171097171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).