methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate

C29H30F2N6O3 — CID 150424991

IUPACmethyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)c(F)c2)ccn1
InChIInChI=1S/C29H30F2N6O3/c1-29(2,3)24-17-26(37(36-24)21-10-8-20(30)9-11-21)35-27(38)33-23-12-7-18(15-22(23)31)5-6-19-13-14-32-25(16-19)34-28(39)40-4/h7-17H,5-6H2,1-4H3,(H,32,34,39)(H2,33,35,38)
InChIKeyHIONLJIIMJNOLE-UHFFFAOYSA-N
MW548.59 g/mol
LogP6.45
Rot. Bonds7

About methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate

methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate (PubChem CID 150424991) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
PubChem CID150424991
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Namemethyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)c(F)c2)ccn1
InChIInChI=1S/C29H30F2N6O3/c1-29(2,3)24-17-26(37(36-24)21-10-8-20(30)9-11-21)35-27(38)33-23-12-7-18(15-22(23)31)5-6-19-13-14-32-25(16-19)34-28(39)40-4/h7-17H,5-6H2,1-4H3,(H,32,34,39)(H2,33,35,38)
InChIKeyHIONLJIIMJNOLE-UHFFFAOYSA-N
XLogP6.45
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate
CID 170061423
N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide
CID 170058602
tert-butyl N-[4-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-methylpropyl]-2-pyridinyl]carbamate
CID 58416777
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
1-[1-[4-(2-aminoethoxy)phenyl]-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11613280
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(2H-triazolo[4,5-b]pyridin-7-yloxy)phenyl]urea
CID 46900268
4-[[4-[(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenyl]methyl]-N-methylpyridine-2-carboxamide
CID 167087165
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]methoxy]phenyl]urea
CID 53472645
(2S)-2-[[4-[3-tert-butyl-5-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methylamino]propanamide
CID 67022331
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide
CID 54589019
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate (CID 150424991) is methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)c(F)c2)ccn1.
What is the InChIKey of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is HIONLJIIMJNOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-29(2,3)24-17-26(37(36-24)21-10-8-20(30)9-11-21)35-27(38)33-23-12-7-18(15-22(23)31)5-6-19-13-14-32-25(16-19)34-28(39)40-4/h7-17H,5-6H2,1-4H3,(H,32,34,39)(H2,33,35,38).
What are the key properties of methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate?
methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 548.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[4-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 150424991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).