N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C29H28F3N5O3 — CID 118678184

IUPACN-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)[C@@]1(COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C[C@@H](F)CN1
InChIInChI=1S/C29H28F3N5O3/c1-3-24(38)29(11-19(31)12-36-29)13-40-26-25(34-14-35-27(26)33)21-9-18(30)10-23(15(21)2)37-28(39)20-7-6-17(8-22(20)32)16-4-5-16/h3,6-10,14,16,19,36H,1,4-5,11-13H2,2H3,(H,37,39)(H2,33,34,35)/t19-,29+/m1/s1
InChIKeyORRAFKMVSPETDX-XBBWARJSSA-N
MW551.57 g/mol
LogP4.65
Rot. Bonds9

About N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 118678184) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID118678184
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC NameN-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)[C@@]1(COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C[C@@H](F)CN1
InChIInChI=1S/C29H28F3N5O3/c1-3-24(38)29(11-19(31)12-36-29)13-40-26-25(34-14-35-27(26)33)21-9-18(30)10-23(15(21)2)37-28(39)20-7-6-17(8-22(20)32)16-4-5-16/h3,6-10,14,16,19,36H,1,4-5,11-13H2,2H3,(H,37,39)(H2,33,34,35)/t19-,29+/m1/s1
InChIKeyORRAFKMVSPETDX-XBBWARJSSA-N
XLogP4.65
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 118678184) is N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is C=CC(=O)[C@@]1(COc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C[C@@H](F)CN1.
What is the InChIKey of N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is ORRAFKMVSPETDX-XBBWARJSSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-3-24(38)29(11-19(31)12-36-29)13-40-26-25(34-14-35-27(26)33)21-9-18(30)10-23(15(21)2)37-28(39)20-7-6-17(8-22(20)32)16-4-5-16/h3,6-10,14,16,19,36H,1,4-5,11-13H2,2H3,(H,37,39)(H2,33,34,35)/t19-,29+/m1/s1.
What are the key properties of N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 551.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[[(2S,4R)-4-fluoro-2-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 118678184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).