N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine

C25H33FN4O — CID 145286606

IUPACN-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine
SMILESC1CCNC1.CC.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC=O)c2)c1
InChIInChI=1S/C19H18FN3O.C4H9N.C2H6/c20-17-7-6-16(9-18(17)23-12-24)19(22-11-13-4-5-13)15-3-1-2-14(8-15)10-21;1-2-4-5-3-1;1-2/h1-3,6-9,12-13,19,22H,4-5,11H2,(H,23,24);5H,1-4H2;1-2H3
InChIKeyQOJVZFIKBZRXPN-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.75
Rot. Bonds7

About N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine

N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine (PubChem CID 145286606) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine.

Molecular Properties

Compound NameN-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine
PubChem CID145286606
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC NameN-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine
SMILESC1CCNC1.CC.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC=O)c2)c1
InChIInChI=1S/C19H18FN3O.C4H9N.C2H6/c20-17-7-6-16(9-18(17)23-12-24)19(22-11-13-4-5-13)15-3-1-2-14(8-15)10-21;1-2-4-5-3-1;1-2/h1-3,6-9,12-13,19,22H,4-5,11H2,(H,23,24);5H,1-4H2;1-2H3
InChIKeyQOJVZFIKBZRXPN-UHFFFAOYSA-N
XLogP4.75
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide
CID 144916408
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175579698
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 137359581
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
N-(cyclopropylmethyl)-1-(4-fluoro-3-methylphenyl)-1-(3-methoxyphenyl)methanamine;ethane;3-[[(2Z)-1-oxo-4-(trifluoromethyl)penta-2,4-dien-2-yl]amino]benzonitrile
CID 144917257
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluoroaniline
CID 118355580
3-cyano-1-[3-(cyanomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]pyrazole-5-carboxamide
CID 126689613
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
CID 144916689

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine?
The IUPAC name of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine (CID 145286606) is N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine.
What is the SMILES notation for N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine?
The canonical SMILES for N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine is C1CCNC1.CC.N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC=O)c2)c1.
What is the InChIKey of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine?
The InChIKey is QOJVZFIKBZRXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O.C4H9N.C2H6/c20-17-7-6-16(9-18(17)23-12-24)19(22-11-13-4-5-13)15-3-1-2-14(8-15)10-21;1-2-4-5-3-1;1-2/h1-3,6-9,12-13,19,22H,4-5,11H2,(H,23,24);5H,1-4H2;1-2H3.
What are the key properties of N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine?
N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine has a molecular weight of 424.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]formamide;ethane;pyrrolidine is sourced from PubChem (CID 145286606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).