N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide

C28H32FN3O — CID 71096343

IUPACN-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2C2=CC=C(F)CC2)c1
InChIInChI=1S/C28H32FN3O/c1-19(2)27(33)30-18-28(3,4)26(20-8-6-5-7-9-20)21-10-15-25-22(16-21)17-31-32(25)24-13-11-23(29)12-14-24/h5-11,13,15-17,19,26H,12,14,18H2,1-4H3,(H,30,33)/t26-/m0/s1
InChIKeyZWPWQDUMCNBILX-SANMLTNESA-N
MW445.58 g/mol
LogP6.45
Rot. Bonds7

About N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide

N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide (PubChem CID 71096343) has the molecular formula C28H32FN3O and a molecular weight of 445.58 g/mol. Its IUPAC name is N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide
PubChem CID71096343
Molecular FormulaC28H32FN3O
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC NameN-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2C2=CC=C(F)CC2)c1
InChIInChI=1S/C28H32FN3O/c1-19(2)27(33)30-18-28(3,4)26(20-8-6-5-7-9-20)21-10-15-25-22(16-21)17-31-32(25)24-13-11-23(29)12-14-24/h5-11,13,15-17,19,26H,12,14,18H2,1-4H3,(H,30,33)/t26-/m0/s1
InChIKeyZWPWQDUMCNBILX-SANMLTNESA-N
XLogP6.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide?
The IUPAC name of N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide (CID 71096343) is N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide?
The canonical SMILES for N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide is CC(C)C(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2C2=CC=C(F)CC2)c1.
What is the InChIKey of N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide?
The InChIKey is ZWPWQDUMCNBILX-SANMLTNESA-N. The full InChI is InChI=1S/C28H32FN3O/c1-19(2)27(33)30-18-28(3,4)26(20-8-6-5-7-9-20)21-10-15-25-22(16-21)17-31-32(25)24-13-11-23(29)12-14-24/h5-11,13,15-17,19,26H,12,14,18H2,1-4H3,(H,30,33)/t26-/m0/s1.
What are the key properties of N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide?
N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide has a molecular weight of 445.58 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1-(4-fluorocyclohexa-1,3-dien-1-yl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2-methylpropanamide is sourced from PubChem (CID 71096343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).