6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide

C26H28FN7O2 — CID 139333028

IUPAC6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
SMILESC/N=C/[C@@]1(C2CC2)CCN(c2cc(C(=O)NCc3cc(F)cc(-c4cnn(C)c4)c3)nc(C)n2)C1=O
InChIInChI=1S/C26H28FN7O2/c1-16-31-22(11-23(32-16)34-7-6-26(15-28-2,25(34)36)20-4-5-20)24(35)29-12-17-8-18(10-21(27)9-17)19-13-30-33(3)14-19/h8-11,13-15,20H,4-7,12H2,1-3H3,(H,29,35)/b28-15+/t26-/m1/s1
InChIKeyOOZAOGHBINXGPN-MPFDJKSNSA-N
MW489.56 g/mol
LogP3.09
Rot. Bonds7

About 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide

6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 139333028) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
PubChem CID139333028
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
SMILESC/N=C/[C@@]1(C2CC2)CCN(c2cc(C(=O)NCc3cc(F)cc(-c4cnn(C)c4)c3)nc(C)n2)C1=O
InChIInChI=1S/C26H28FN7O2/c1-16-31-22(11-23(32-16)34-7-6-26(15-28-2,25(34)36)20-4-5-20)24(35)29-12-17-8-18(10-21(27)9-17)19-13-30-33(3)14-19/h8-11,13-15,20H,4-7,12H2,1-3H3,(H,29,35)/b28-15+/t26-/m1/s1
InChIKeyOOZAOGHBINXGPN-MPFDJKSNSA-N
XLogP3.09
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide (CID 139333028) is 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide is C/N=C/[C@@]1(C2CC2)CCN(c2cc(C(=O)NCc3cc(F)cc(-c4cnn(C)c4)c3)nc(C)n2)C1=O.
What is the InChIKey of 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is OOZAOGHBINXGPN-MPFDJKSNSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-16-31-22(11-23(32-16)34-7-6-26(15-28-2,25(34)36)20-4-5-20)24(35)29-12-17-8-18(10-21(27)9-17)19-13-30-33(3)14-19/h8-11,13-15,20H,4-7,12H2,1-3H3,(H,29,35)/b28-15+/t26-/m1/s1.
What are the key properties of 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide?
6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-cyclopropyl-3-(methyliminomethyl)-2-oxopyrrolidin-1-yl]-N-[[3-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 139333028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).