N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

C20H18F2N4O2 — CID 170718185

IUPACN-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESC=C(C#N)[C@@H](NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C20H18F2N4O2/c1-12(10-23)16(13-8-9-13)25-17(27)15-11-24-19(20(2,21)22)26-18(15)28-14-6-4-3-5-7-14/h3-7,11,13,16H,1,8-9H2,2H3,(H,25,27)/t16-/m1/s1
InChIKeyUYRZUDVVQRBWJT-MRXNPFEDSA-N
MW384.39 g/mol
LogP3.97
Rot. Bonds7

About N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (PubChem CID 170718185) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
PubChem CID170718185
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
SMILESC=C(C#N)[C@@H](NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C20H18F2N4O2/c1-12(10-23)16(13-8-9-13)25-17(27)15-11-24-19(20(2,21)22)26-18(15)28-14-6-4-3-5-7-14/h3-7,11,13,16H,1,8-9H2,2H3,(H,25,27)/t16-/m1/s1
InChIKeyUYRZUDVVQRBWJT-MRXNPFEDSA-N
XLogP3.97
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide (CID 170718185) is N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is C=C(C#N)[C@@H](NC(=O)c1cnc(C(C)(F)F)nc1Oc1ccccc1)C1CC1.
What is the InChIKey of N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is UYRZUDVVQRBWJT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-12(10-23)16(13-8-9-13)25-17(27)15-11-24-19(20(2,21)22)26-18(15)28-14-6-4-3-5-7-14/h3-7,11,13,16H,1,8-9H2,2H3,(H,25,27)/t16-/m1/s1.
What are the key properties of N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide?
N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 384.39 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-cyclopropylprop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 170718185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).