(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

C22H23ClF2N8O2 — CID 155472479

About (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide

(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (PubChem CID 155472479) has the molecular formula C22H23ClF2N8O2 and a molecular weight of 504.93 g/mol. Its IUPAC name is (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

Molecular Properties

• Compound Name: (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
• PubChem CID: 155472479
• Molecular Formula: C22H23ClF2N8O2
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.16
• IUPAC Name: (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
• SMILES: [H]/N=C(N)/C(C(=O)Nc1cn(C[C@H]2CCNC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1
• InChI: InChI=1S/C22H23ClF2N8O2/c23-13-2-3-16(35-22(24)25)14(8-13)18-15(11-33(32-18)10-12-4-7-28-9-12)31-21(34)17(19(26)27)20-29-5-1-6-30-20/h1-3,5-6,8,11-12,22,28-29H,4,7,9-10H2,(H3,26,27)(H,31,34)/b20-17-/t12-/m0/s1
• InChIKey: QQTRPFJCUPTEGU-SJKAGUJJSA-N
• XLogP: 2.69
• TPSA: 142.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The IUPAC name of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide (CID 155472479) is (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide.

What is the SMILES notation for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The canonical SMILES for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is [H]/N=C(N)/C(C(=O)Nc1cn(C[C@H]2CCNC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1/N=CC=CN1.

What is the InChIKey of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

The InChIKey is QQTRPFJCUPTEGU-SJKAGUJJSA-N. The full InChI is InChI=1S/C22H23ClF2N8O2/c23-13-2-3-16(35-22(24)25)14(8-13)18-15(11-33(32-18)10-12-4-7-28-9-12)31-21(34)17(19(26)27)20-29-5-1-6-30-20/h1-3,5-6,8,11-12,22,28-29H,4,7,9-10H2,(H3,26,27)(H,31,34)/b20-17-/t12-/m0/s1.

What are the key properties of (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide?

(2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide has a molecular weight of 504.93 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrazol-4-yl]-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide is sourced from PubChem (CID 155472479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).