4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide

C23H34F2N6O3 — CID 174073335

IUPAC4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide
SMILESCCC(C=O)Cn1cc(NC(=O)C(NC(=O)/C(C=CN)=N/C(C)C)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C23H34F2N6O3/c1-4-16(14-32)12-31-13-18(11-27-31)29-22(34)20(17-5-8-23(24,25)9-6-17)30-21(33)19(7-10-26)28-15(2)3/h7,10-11,13-17,20H,4-6,8-9,12,26H2,1-3H3,(H,29,34)(H,30,33)/b10-7?,28-19+
InChIKeyBYIDAIPNMKZGMT-ICXWDKAVSA-N
MW480.56 g/mol
LogP2.68
Rot. Bonds11

About 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide

4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide (PubChem CID 174073335) has the molecular formula C23H34F2N6O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide.

Molecular Properties

Compound Name4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide
PubChem CID174073335
Molecular FormulaC23H34F2N6O3
Molecular Weight480.56 g/mol
Exact Mass480.27
IUPAC Name4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide
SMILESCCC(C=O)Cn1cc(NC(=O)C(NC(=O)/C(C=CN)=N/C(C)C)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C23H34F2N6O3/c1-4-16(14-32)12-31-13-18(11-27-31)29-22(34)20(17-5-8-23(24,25)9-6-17)30-21(33)19(7-10-26)28-15(2)3/h7,10-11,13-17,20H,4-6,8-9,12,26H2,1-3H3,(H,29,34)(H,30,33)/b10-7?,28-19+
InChIKeyBYIDAIPNMKZGMT-ICXWDKAVSA-N
XLogP2.68
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?
The IUPAC name of 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide (CID 174073335) is 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide.
What is the SMILES notation for 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?
The canonical SMILES for 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide is CCC(C=O)Cn1cc(NC(=O)C(NC(=O)/C(C=CN)=N/C(C)C)C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?
The InChIKey is BYIDAIPNMKZGMT-ICXWDKAVSA-N. The full InChI is InChI=1S/C23H34F2N6O3/c1-4-16(14-32)12-31-13-18(11-27-31)29-22(34)20(17-5-8-23(24,25)9-6-17)30-21(33)19(7-10-26)28-15(2)3/h7,10-11,13-17,20H,4-6,8-9,12,26H2,1-3H3,(H,29,34)(H,30,33)/b10-7?,28-19+.
What are the key properties of 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide?
4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide has a molecular weight of 480.56 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4,4-difluorocyclohexyl)-2-[[1-(2-formylbutyl)pyrazol-4-yl]amino]-2-oxoethyl]-2-propan-2-yliminobut-3-enamide is sourced from PubChem (CID 174073335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).