2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide

C30H29F2N5O4 — CID 57452408

IUPAC2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCNC(=O)C3)c2)c1)c1ccccc1
InChIInChI=1S/C30H29F2N5O4/c1-19(35-29(40)30(2,31)32)27(20-7-4-3-5-8-20)41-24-11-12-25-22(16-24)17-34-37(25)23-10-6-9-21(15-23)28(39)36-14-13-33-26(38)18-36/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,33,38)(H,35,40)/t19-,27+/m0/s1
InChIKeyRHMNUSAUWRVGHG-UZTOHYMASA-N
MW561.59 g/mol
LogP3.88
Rot. Bonds8

About 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide

2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide (PubChem CID 57452408) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
PubChem CID57452408
Molecular FormulaC30H29F2N5O4
Molecular Weight561.59 g/mol
Exact Mass561.22
IUPAC Name2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCNC(=O)C3)c2)c1)c1ccccc1
InChIInChI=1S/C30H29F2N5O4/c1-19(35-29(40)30(2,31)32)27(20-7-4-3-5-8-20)41-24-11-12-25-22(16-24)17-34-37(25)23-10-6-9-21(15-23)28(39)36-14-13-33-26(38)18-36/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,33,38)(H,35,40)/t19-,27+/m0/s1
InChIKeyRHMNUSAUWRVGHG-UZTOHYMASA-N
XLogP3.88
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide (CID 57452408) is 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide is C[C@H](NC(=O)C(C)(F)F)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCNC(=O)C3)c2)c1)c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
The InChIKey is RHMNUSAUWRVGHG-UZTOHYMASA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-19(35-29(40)30(2,31)32)27(20-7-4-3-5-8-20)41-24-11-12-25-22(16-24)17-34-37(25)23-10-6-9-21(15-23)28(39)36-14-13-33-26(38)18-36/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,33,38)(H,35,40)/t19-,27+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide?
2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide has a molecular weight of 561.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1S,2S)-1-[1-[3-(3-oxopiperazine-1-carbonyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 57452408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).