2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone

C30H31FN4O — CID 157436344

IUPAC2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
SMILESCCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(NCC3CC3)c3ccncc3)ccc2F)c1
InChIInChI=1S/C30H31FN4O/c1-3-21-5-4-6-26(16-21)35-28(15-20(2)34-35)29(36)18-25-17-24(9-10-27(25)31)30(33-19-22-7-8-22)23-11-13-32-14-12-23/h4-6,9-17,22,30,33H,3,7-8,18-19H2,1-2H3
InChIKeyMABBHEXAPSFROA-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.79
Rot. Bonds10

About 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone

2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 157436344) has the molecular formula C30H31FN4O and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
PubChem CID157436344
Molecular FormulaC30H31FN4O
Molecular Weight482.60 g/mol
Exact Mass482.25
IUPAC Name2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
SMILESCCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(NCC3CC3)c3ccncc3)ccc2F)c1
InChIInChI=1S/C30H31FN4O/c1-3-21-5-4-6-26(16-21)35-28(15-20(2)34-35)29(36)18-25-17-24(9-10-27(25)31)30(33-19-22-7-8-22)23-11-13-32-14-12-23/h4-6,9-17,22,30,33H,3,7-8,18-19H2,1-2H3
InChIKeyMABBHEXAPSFROA-UHFFFAOYSA-N
XLogP5.79
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chlorophenyl)-(cyclopropylmethylamino)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 157465490
1-[2-(1-aminoisoquinolin-7-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]ethanone
CID 157350474
N-[4-[(cyclopropylmethylamino)-[3-[2-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]acetamide
CID 158093096
2-[3-[(cyclopropylmethylamino)-naphthalen-1-ylmethyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone
CID 159442039
1-[2-(3-amino-1,2-benzoxazol-5-yl)-5-methylpyrazol-3-yl]-2-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]ethanone
CID 159560625
N-[4-[[3-[2-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-oxoethyl]phenyl]-(cyclopropylmethylamino)methyl]phenyl]acetamide
CID 158093095
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2,4-dichlorophenyl)methyl]phenyl]ethanone
CID 158166063
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone;2-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-1-[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]ethanone;molecular nitrogen;hydrochloride
CID 157241266
2-[3-[(cyclopropylmethylamino)-(4-methoxyphenyl)methyl]phenyl]-1-[2-(3-isocyanophenyl)-5-methylpyrazol-3-yl]ethanone
CID 158048420
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
1-[2-[3-(aminomethyl)phenyl]-5-methylpyrazol-3-yl]-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]phenyl]ethanone
CID 159012323

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?
The IUPAC name of 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone (CID 157436344) is 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone is CCc1cccc(-n2nc(C)cc2C(=O)Cc2cc(C(NCC3CC3)c3ccncc3)ccc2F)c1.
What is the InChIKey of 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?
The InChIKey is MABBHEXAPSFROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O/c1-3-21-5-4-6-26(16-21)35-28(15-20(2)34-35)29(36)18-25-17-24(9-10-27(25)31)30(33-19-22-7-8-22)23-11-13-32-14-12-23/h4-6,9-17,22,30,33H,3,7-8,18-19H2,1-2H3.
What are the key properties of 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone?
2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 482.60 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-1-[2-(3-ethylphenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 157436344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).