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

C28H22F2N6O4 — CID 118138396

IUPAC[2-[5-amino-1-[6-(2,3-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(Oc2cccc(F)c2F)nc1
InChIInChI=1S/C28H22F2N6O4/c29-20-2-1-3-23(25(20)30)40-24-7-5-18(14-32-24)36-27(31)19(15-33-36)26(37)22-13-17-12-16(4-6-21(17)34-22)28(38)35-8-10-39-11-9-35/h1-7,12-15,34H,8-11,31H2
InChIKeyVDYYFVZNNGUYBP-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.10
Rot. Bonds6

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

[2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138396) has the molecular formula C28H22F2N6O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138396
Molecular FormulaC28H22F2N6O4
Molecular Weight544.52 g/mol
Exact Mass544.17
IUPAC Name[2-[5-amino-1-[6-(2,3-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(Oc2cccc(F)c2F)nc1
InChIInChI=1S/C28H22F2N6O4/c29-20-2-1-3-23(25(20)30)40-24-7-5-18(14-32-24)36-27(31)19(15-33-36)26(37)22-13-17-12-16(4-6-21(17)34-22)28(38)35-8-10-39-11-9-35/h1-7,12-15,34H,8-11,31H2
InChIKeyVDYYFVZNNGUYBP-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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Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138396) is [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[6-(2,3-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(Oc2cccc(F)c2F)nc1.
What is the InChIKey of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is VDYYFVZNNGUYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O4/c29-20-2-1-3-23(25(20)30)40-24-7-5-18(14-32-24)36-27(31)19(15-33-36)26(37)22-13-17-12-16(4-6-21(17)34-22)28(38)35-8-10-39-11-9-35/h1-7,12-15,34H,8-11,31H2.
What are the key properties of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[6-(2,3-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-(2,3-difluorophenoxy)-3-pyridinyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).