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

C29H23F2N5O4 — CID 118138364

IUPAC[2-[5-amino-1-[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)cc1
InChIInChI=1S/C29H23F2N5O4/c30-22-2-1-3-25(26(22)31)40-20-7-5-19(6-8-20)36-28(32)21(16-33-36)27(37)24-15-18-14-17(4-9-23(18)34-24)29(38)35-10-12-39-13-11-35/h1-9,14-16,34H,10-13,32H2
InChIKeyMPUWAWPEWIXDBP-UHFFFAOYSA-N
MW543.53 g/mol
LogP4.71
Rot. Bonds6

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

[2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138364) has the molecular formula C29H23F2N5O4 and a molecular weight of 543.53 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138364
Molecular FormulaC29H23F2N5O4
Molecular Weight543.53 g/mol
Exact Mass543.17
IUPAC Name[2-[5-amino-1-[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)cc1
InChIInChI=1S/C29H23F2N5O4/c30-22-2-1-3-25(26(22)31)40-20-7-5-19(6-8-20)36-28(32)21(16-33-36)27(37)24-15-18-14-17(4-9-23(18)34-24)29(38)35-10-12-39-13-11-35/h1-9,14-16,34H,10-13,32H2
InChIKeyMPUWAWPEWIXDBP-UHFFFAOYSA-N
XLogP4.71
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138364) is [2-[5-amino-1-[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-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[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)cc1.
What is the InChIKey of [2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is MPUWAWPEWIXDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O4/c30-22-2-1-3-25(26(22)31)40-20-7-5-19(6-8-20)36-28(32)21(16-33-36)27(37)24-15-18-14-17(4-9-23(18)34-24)29(38)35-10-12-39-13-11-35/h1-9,14-16,34H,10-13,32H2.
What are the key properties of [2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 543.53 g/mol, XLogP of 4.71, 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-[4-(2,3-difluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).