N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide

C24H28F3N5O — CID 156726422

IUPACN-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide
SMILESC=C(/C=c1/c(NCc2cccc(C(F)F)c2F)nc(C)n/c1=C/C)N1CCC(NC(C)=O)C1
InChIInChI=1S/C24H28F3N5O/c1-5-21-20(11-14(2)32-10-9-18(13-32)31-16(4)33)24(30-15(3)29-21)28-12-17-7-6-8-19(22(17)25)23(26)27/h5-8,11,18,23H,2,9-10,12-13H2,1,3-4H3,(H,31,33)(H,28,29,30)/b20-11+,21-5+
InChIKeyZDJANMNILVEYMU-XVLVVTPBSA-N
MW459.52 g/mol
LogP2.78
Rot. Bonds7

About N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide

N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 156726422) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide
PubChem CID156726422
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC NameN-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide
SMILESC=C(/C=c1/c(NCc2cccc(C(F)F)c2F)nc(C)n/c1=C/C)N1CCC(NC(C)=O)C1
InChIInChI=1S/C24H28F3N5O/c1-5-21-20(11-14(2)32-10-9-18(13-32)31-16(4)33)24(30-15(3)29-21)28-12-17-7-6-8-19(22(17)25)23(26)27/h5-8,11,18,23H,2,9-10,12-13H2,1,3-4H3,(H,31,33)(H,28,29,30)/b20-11+,21-5+
InChIKeyZDJANMNILVEYMU-XVLVVTPBSA-N
XLogP2.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

2-[(2S,4S)-1-acetyl-4-fluoro-pyrrolidin-2-yl]-N-[(4-fluoro-3-methyl-phenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54733196
US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586
US10829487, Example I-98
CID 138750593
US10829487, Example I-71
CID 138750594
US10829487, Example I-82
CID 138750599

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide (CID 156726422) is N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide is C=C(/C=c1/c(NCc2cccc(C(F)F)c2F)nc(C)n/c1=C/C)N1CCC(NC(C)=O)C1.
What is the InChIKey of N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is ZDJANMNILVEYMU-XVLVVTPBSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-5-21-20(11-14(2)32-10-9-18(13-32)31-16(4)33)24(30-15(3)29-21)28-12-17-7-6-8-19(22(17)25)23(26)27/h5-8,11,18,23H,2,9-10,12-13H2,1,3-4H3,(H,31,33)(H,28,29,30)/b20-11+,21-5+.
What are the key properties of N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide?
N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 459.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3E)-3-[(6E)-4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-ethylidene-2-methylpyrimidin-5-ylidene]prop-1-en-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 156726422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).