[2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

C28H22F2N6O4 — CID 118138334

IUPAC[2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cc(F)ccc2F)nc1
InChIInChI=1S/C28H22F2N6O4/c29-18-2-4-21(30)24(13-18)40-25-6-3-19(14-32-25)36-27(31)20(15-33-36)26(37)23-12-17-11-16(1-5-22(17)34-23)28(38)35-7-9-39-10-8-35/h1-6,11-15,34H,7-10,31H2
InChIKeyFZRBKJQDEBZBSU-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.10
Rot. Bonds6

About [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

[2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138334) has the molecular formula C28H22F2N6O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138334
Molecular FormulaC28H22F2N6O4
Molecular Weight544.52 g/mol
Exact Mass544.17
IUPAC Name[2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cc(F)ccc2F)nc1
InChIInChI=1S/C28H22F2N6O4/c29-18-2-4-21(30)24(13-18)40-25-6-3-19(14-32-25)36-27(31)20(15-33-36)26(37)23-12-17-11-16(1-5-22(17)34-23)28(38)35-7-9-39-10-8-35/h1-6,11-15,34H,7-10,31H2
InChIKeyFZRBKJQDEBZBSU-UHFFFAOYSA-N
XLogP4.10
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 10435552
1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 15958805
1-[7-(5-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 15958872
6-[4-[2-(3-aminopyrazol-1-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11576014
{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-bromo-4-(2,3-difluoro-phenoxy)-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138267
[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

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138334) is [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Nc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cc(F)ccc2F)nc1.
What is the InChIKey of [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is FZRBKJQDEBZBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O4/c29-18-2-4-21(30)24(13-18)40-25-6-3-19(14-32-25)36-27(31)20(15-33-36)26(37)23-12-17-11-16(1-5-22(17)34-23)28(38)35-7-9-39-10-8-35/h1-6,11-15,34H,7-10,31H2.
What are the key properties of [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 544.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[6-(2,5-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).