N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide

C29H31FN6O3 — CID 67319563

IUPACN-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc(C)c3)c2F)cc1
InChIInChI=1S/C29H31FN6O3/c1-18-15-22(13-14-31-18)39-24-8-6-7-23(27(24)30)33-28(38)34-26-16-25(29(3,4)5)35-36(26)21-11-9-20(10-12-21)17-32-19(2)37/h6-16H,17H2,1-5H3,(H,32,37)(H2,33,34,38)
InChIKeyMAVKHQLTQRGPTA-UHFFFAOYSA-N
MW530.60 g/mol
LogP6.08
Rot. Bonds7

About N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide

N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide (PubChem CID 67319563) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide
PubChem CID67319563
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC NameN-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc(C)c3)c2F)cc1
InChIInChI=1S/C29H31FN6O3/c1-18-15-22(13-14-31-18)39-24-8-6-7-23(27(24)30)33-28(38)34-26-16-25(29(3,4)5)35-36(26)21-11-9-20(10-12-21)17-32-19(2)37/h6-16H,17H2,1-5H3,(H,32,37)(H2,33,34,38)
InChIKeyMAVKHQLTQRGPTA-UHFFFAOYSA-N
XLogP6.08
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[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-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11606236
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
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
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 58564774
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide;(3-methyl-1,2-oxazol-5-yl)methanamine
CID 157201912
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
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N-methyl-N-phenylpyridine-2-carboxamide
CID 23570463
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-N-propylacetamide
CID 58564769
N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide
CID 140605815
1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 71242793

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide (CID 67319563) is N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc(C)c3)c2F)cc1.
What is the InChIKey of N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide?
The InChIKey is MAVKHQLTQRGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-18-15-22(13-14-31-18)39-24-8-6-7-23(27(24)30)33-28(38)34-26-16-25(29(3,4)5)35-36(26)21-11-9-20(10-12-21)17-32-19(2)37/h6-16H,17H2,1-5H3,(H,32,37)(H2,33,34,38).
What are the key properties of N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide?
N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide has a molecular weight of 530.60 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-tert-butyl-5-[[2-fluoro-3-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 67319563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).