(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide

C23H27F2N8O2+ — CID 144963146

IUPAC(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide
SMILES[H]/N=C(N)/C(C(=O)Nc1cn(C2CCNCC2)nc1-c1cc(C)ccc1OC(F)F)=C1/N=CC=C[NH2+]1
InChIInChI=1S/C23H26F2N8O2/c1-13-3-4-17(35-23(24)25)15(11-13)19-16(12-33(32-19)14-5-9-28-10-6-14)31-22(34)18(20(26)27)21-29-7-2-8-30-21/h2-4,7-8,11-12,14,23,28-29H,5-6,9-10H2,1H3,(H3,26,27)(H,31,34)/p+1/b21-18-
InChIKeyHVLIAAKQMUFXTA-UZYVYHOESA-O
MW485.52 g/mol
LogP1.63
Rot. Bonds7

About (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide

(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide (PubChem CID 144963146) has the molecular formula C23H27F2N8O2+ and a molecular weight of 485.52 g/mol. Its IUPAC name is (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide.

Molecular Properties

Compound Name(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide
PubChem CID144963146
Molecular FormulaC23H27F2N8O2+
Molecular Weight485.52 g/mol
Exact Mass485.22
IUPAC Name(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide
SMILES[H]/N=C(N)/C(C(=O)Nc1cn(C2CCNCC2)nc1-c1cc(C)ccc1OC(F)F)=C1/N=CC=C[NH2+]1
InChIInChI=1S/C23H26F2N8O2/c1-13-3-4-17(35-23(24)25)15(11-13)19-16(12-33(32-19)14-5-9-28-10-6-14)31-22(34)18(20(26)27)21-29-7-2-8-30-21/h2-4,7-8,11-12,14,23,28-29H,5-6,9-10H2,1H3,(H3,26,27)(H,31,34)/p+1/b21-18-
InChIKeyHVLIAAKQMUFXTA-UZYVYHOESA-O
XLogP1.63
TPSA147.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide?
The IUPAC name of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide (CID 144963146) is (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide.
What is the SMILES notation for (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide?
The canonical SMILES for (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide is [H]/N=C(N)/C(C(=O)Nc1cn(C2CCNCC2)nc1-c1cc(C)ccc1OC(F)F)=C1/N=CC=C[NH2+]1.
What is the InChIKey of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide?
The InChIKey is HVLIAAKQMUFXTA-UZYVYHOESA-O. The full InChI is InChI=1S/C23H26F2N8O2/c1-13-3-4-17(35-23(24)25)15(11-13)19-16(12-33(32-19)14-5-9-28-10-6-14)31-22(34)18(20(26)27)21-29-7-2-8-30-21/h2-4,7-8,11-12,14,23,28-29H,5-6,9-10H2,1H3,(H3,26,27)(H,31,34)/p+1/b21-18-.
What are the key properties of (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide?
(2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide has a molecular weight of 485.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-piperidin-4-ylpyrazol-4-yl]-3-imino-2-(1H-pyrimidin-1-ium-2-ylidene)propanamide is sourced from PubChem (CID 144963146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).