N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

C22H22F4N6O — CID 165408133

IUPACN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cnc(-c3ccc(C(F)(F)F)cc3F)nc2N2CCC(CN)C2)CC1
InChIInChI=1S/C22H22F4N6O/c23-17-7-15(22(24,25)26)1-2-16(17)18-29-9-14(10-30-20(33)21(12-28)4-5-21)19(31-18)32-6-3-13(8-27)11-32/h1-2,7,9,13H,3-6,8,10-11,27H2,(H,30,33)
InChIKeyQLDOONUJGUHZFZ-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.01
Rot. Bonds6

About N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 165408133) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID165408133
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC NameN-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)NCc2cnc(-c3ccc(C(F)(F)F)cc3F)nc2N2CCC(CN)C2)CC1
InChIInChI=1S/C22H22F4N6O/c23-17-7-15(22(24,25)26)1-2-16(17)18-29-9-14(10-30-20(33)21(12-28)4-5-21)19(31-18)32-6-3-13(8-27)11-32/h1-2,7,9,13H,3-6,8,10-11,27H2,(H,30,33)
InChIKeyQLDOONUJGUHZFZ-UHFFFAOYSA-N
XLogP3.01
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide (CID 165408133) is N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is N#CC1(C(=O)NCc2cnc(-c3ccc(C(F)(F)F)cc3F)nc2N2CCC(CN)C2)CC1.
What is the InChIKey of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is QLDOONUJGUHZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O/c23-17-7-15(22(24,25)26)1-2-16(17)18-29-9-14(10-30-20(33)21(12-28)4-5-21)19(31-18)32-6-3-13(8-27)11-32/h1-2,7,9,13H,3-6,8,10-11,27H2,(H,30,33).
What are the key properties of N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide?
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 165408133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).