(3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide

C22H30F6N8O4 — CID 169172714

IUPAC(3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide
SMILES[H]/N=C(C(=O)NC(C(=O)Nc1cn(C(COC)/C(=C/N)NCC(F)(F)F)nc1F)C1CCC(F)(F)CC1)\C(C)=N/O
InChIInChI=1S/C22H30F6N8O4/c1-11(35-39)16(30)19(37)33-17(12-3-5-21(24,25)6-4-12)20(38)32-14-8-36(34-18(14)23)15(9-40-2)13(7-29)31-10-22(26,27)28/h7-8,12,15,17,30-31,39H,3-6,9-10,29H2,1-2H3,(H,32,38)(H,33,37)/b13-7-,30-16+,35-11-
InChIKeyOWJDANNALHFJKB-SINIXEDHSA-N
MW584.52 g/mol
LogP2.28
Rot. Bonds12

About (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide

(3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide (PubChem CID 169172714) has the molecular formula C22H30F6N8O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide.

Molecular Properties

Compound Name(3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide
PubChem CID169172714
Molecular FormulaC22H30F6N8O4
Molecular Weight584.52 g/mol
Exact Mass584.23
IUPAC Name(3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide
SMILES[H]/N=C(C(=O)NC(C(=O)Nc1cn(C(COC)/C(=C/N)NCC(F)(F)F)nc1F)C1CCC(F)(F)CC1)\C(C)=N/O
InChIInChI=1S/C22H30F6N8O4/c1-11(35-39)16(30)19(37)33-17(12-3-5-21(24,25)6-4-12)20(38)32-14-8-36(34-18(14)23)15(9-40-2)13(7-29)31-10-22(26,27)28/h7-8,12,15,17,30-31,39H,3-6,9-10,29H2,1-2H3,(H,32,38)(H,33,37)/b13-7-,30-16+,35-11-
InChIKeyOWJDANNALHFJKB-SINIXEDHSA-N
XLogP2.28
TPSA179.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 52.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide?
The IUPAC name of (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide (CID 169172714) is (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide.
What is the SMILES notation for (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide?
The canonical SMILES for (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide is [H]/N=C(C(=O)NC(C(=O)Nc1cn(C(COC)/C(=C/N)NCC(F)(F)F)nc1F)C1CCC(F)(F)CC1)\C(C)=N/O.
What is the InChIKey of (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide?
The InChIKey is OWJDANNALHFJKB-SINIXEDHSA-N. The full InChI is InChI=1S/C22H30F6N8O4/c1-11(35-39)16(30)19(37)33-17(12-3-5-21(24,25)6-4-12)20(38)32-14-8-36(34-18(14)23)15(9-40-2)13(7-29)31-10-22(26,27)28/h7-8,12,15,17,30-31,39H,3-6,9-10,29H2,1-2H3,(H,32,38)(H,33,37)/b13-7-,30-16+,35-11-.
What are the key properties of (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide?
(3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide has a molecular weight of 584.52 g/mol, XLogP of 2.28, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[2-[[1-[(Z)-4-amino-1-methoxy-3-(2,2,2-trifluoroethylamino)but-3-en-2-yl]-3-fluoropyrazol-4-yl]amino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxyimino-2-iminobutanamide is sourced from PubChem (CID 169172714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).