CID 155559311

C33H34ClFN7O3 — CID 155559311

IUPAC—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C33H34ClFN7O3/c1-32(2)17-24(18-33(3,4)42(32)45)38-29(43)20-11-15-23(16-12-20)39-31-36-19-26(35)28(41-31)37-22-13-9-21(10-14-22)30(44)40-27-8-6-5-7-25(27)34/h5-16,19,24H,17-18H2,1-4H3,(H,38,43)(H,40,44)(H2,36,37,39,41)
InChIKeySLYMRFHIVVKAEL-UHFFFAOYSA-N
MW631.13 g/mol
LogP7.11
Rot. Bonds8

About CID 155559311

CID 155559311 (PubChem CID 155559311) has the molecular formula C33H34ClFN7O3 and a molecular weight of 631.13 g/mol.

Molecular Properties

Compound NameCID 155559311
PubChem CID155559311
Molecular FormulaC33H34ClFN7O3
Molecular Weight631.13 g/mol
Exact Mass630.24
IUPAC Name—
SMILESCC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O]
InChIInChI=1S/C33H34ClFN7O3/c1-32(2)17-24(18-33(3,4)42(32)45)38-29(43)20-11-15-23(16-12-20)39-31-36-19-26(35)28(41-31)37-22-13-9-21(10-14-22)30(44)40-27-8-6-5-7-25(27)34/h5-16,19,24H,17-18H2,1-4H3,(H,38,43)(H,40,44)(H2,36,37,39,41)
InChIKeySLYMRFHIVVKAEL-UHFFFAOYSA-N
XLogP7.11
TPSA131.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 155559311?
The IUPAC name of CID 155559311 (CID 155559311) is not available.
What is the SMILES notation for CID 155559311?
The canonical SMILES for CID 155559311 is CC1(C)CC(NC(=O)c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O].
What is the InChIKey of CID 155559311?
The InChIKey is SLYMRFHIVVKAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN7O3/c1-32(2)17-24(18-33(3,4)42(32)45)38-29(43)20-11-15-23(16-12-20)39-31-36-19-26(35)28(41-31)37-22-13-9-21(10-14-22)30(44)40-27-8-6-5-7-25(27)34/h5-16,19,24H,17-18H2,1-4H3,(H,38,43)(H,40,44)(H2,36,37,39,41).
What are the key properties of CID 155559311?
CID 155559311 has a molecular weight of 631.13 g/mol, XLogP of 7.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155559311 is sourced from PubChem (CID 155559311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).