[2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

C29H22BrF2N5O4 — CID 118138267

IUPAC[2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cccc(F)c2F)cc1Br
InChIInChI=1S/C29H22BrF2N5O4/c30-20-14-18(41-25-3-1-2-21(31)26(25)32)5-7-24(20)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2
InChIKeyXJAUFLRBJQVPJI-UHFFFAOYSA-N
MW622.43 g/mol
LogP5.47
Rot. Bonds6

About [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

[2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138267) has the molecular formula C29H22BrF2N5O4 and a molecular weight of 622.43 g/mol. Its IUPAC name is [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138267
Molecular FormulaC29H22BrF2N5O4
Molecular Weight622.43 g/mol
Exact Mass621.08
IUPAC Name[2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cccc(F)c2F)cc1Br
InChIInChI=1S/C29H22BrF2N5O4/c30-20-14-18(41-25-3-1-2-21(31)26(25)32)5-7-24(20)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2
InChIKeyXJAUFLRBJQVPJI-UHFFFAOYSA-N
XLogP5.47
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.43
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{5-Amino-1-[2-chloro-4-(2-fluoro-phenoxy)-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138297
[5-Amino-1-(3-fluoro-4-phenoxy-phenyl)-1H-pyrazol-4-yl]-(1H-indol-2-yl)-methanone
CID 118138211
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1H-pyrazol-4-yl}-(1H-indol-2-yl)-methanone
CID 118138226
{5-Amino-1-[4-(3,4-difluoro-phenoxy)-phenyl]-1H-pyrazol-4-yl}-(1H-indol-2-yl)-methanone
CID 118138245
[5-Amino-1-(2-fluoro-4-phenoxy-phenyl)-1h-pyrazol-4-yl]-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138273
{5-Amino-1-[4-(2-fluoro-phenoxy)-2-methyl-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138283
{5-Amino-1-[6-(2,3-difluoro-phenoxy)-2-methoxy-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138318
{5-Amino-1-[6-(2,5-difluoro-phenoxy)-pyridin-3-yl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138334
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-hydroxy-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138339
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2,6-dimethyl-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138358
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138364
{2-[5-Amino-1-(5-fluoro-2-methyl-4-phenoxy-phenyl)-1h-pyrazole-4-carbonyl]-1h-indol-5-yl}-morpholin-4-yl-methanone
CID 118138368

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138267) is [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Nc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cccc(F)c2F)cc1Br.
What is the InChIKey of [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is XJAUFLRBJQVPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrF2N5O4/c30-20-14-18(41-25-3-1-2-21(31)26(25)32)5-7-24(20)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2.
What are the key properties of [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 622.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[2-bromo-4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).