N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

C34H41FN4O3 — CID 121439215

IUPACN-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3F)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1
InChIInChI=1S/C34H41FN4O3/c1-4-32(41)39(3)25-15-9-22(10-16-25)17-31(40)38-30-18-27(26-7-5-6-8-29(26)35)28(19-37-30)23-11-13-24(14-12-23)34(36)20-33(2,42)21-34/h5-8,11-14,18-19,22,25,42H,4,9-10,15-17,20-21,36H2,1-3H3,(H,37,38,40)
InChIKeyZLRXMUDECKAXLJ-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.01
Rot. Bonds8

About N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (PubChem CID 121439215) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
PubChem CID121439215
Molecular FormulaC34H41FN4O3
Molecular Weight572.73 g/mol
Exact Mass572.32
IUPAC NameN-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3F)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1
InChIInChI=1S/C34H41FN4O3/c1-4-32(41)39(3)25-15-9-22(10-16-25)17-31(40)38-30-18-27(26-7-5-6-8-29(26)35)28(19-37-30)23-11-13-24(14-12-23)34(36)20-33(2,42)21-34/h5-8,11-14,18-19,22,25,42H,4,9-10,15-17,20-21,36H2,1-3H3,(H,37,38,40)
InChIKeyZLRXMUDECKAXLJ-UHFFFAOYSA-N
XLogP6.01
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The IUPAC name of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (CID 121439215) is N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is CCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3F)c(-c3ccc(C4(N)CC(C)(O)C4)cc3)cn2)CC1.
What is the InChIKey of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The InChIKey is ZLRXMUDECKAXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O3/c1-4-32(41)39(3)25-15-9-22(10-16-25)17-31(40)38-30-18-27(26-7-5-6-8-29(26)35)28(19-37-30)23-11-13-24(14-12-23)34(36)20-33(2,42)21-34/h5-8,11-14,18-19,22,25,42H,4,9-10,15-17,20-21,36H2,1-3H3,(H,37,38,40).
What are the key properties of N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide has a molecular weight of 572.73 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-(2-fluorophenyl)-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 121439215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).