N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H29F3N6O3 — CID 129232101

About N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 129232101) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 129232101
• Molecular Formula: C28H29F3N6O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.23
• IUPAC Name: N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(NC3=C(OC)C[C@H](C4=CCN(C(C)=O)CC4)C=C3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C28H29F3N6O3/c1-4-25(39)33-20-6-5-7-21(15-20)34-26-22(28(29,30)31)16-32-27(36-26)35-23-9-8-19(14-24(23)40-3)18-10-12-37(13-11-18)17(2)38/h4-10,15-16,19H,1,11-14H2,2-3H3,(H,33,39)(H2,32,34,35,36)/t19-/m1/s1
• InChIKey: GOMAEZIDQDVFJN-LJQANCHMSA-N
• XLogP: 5.39
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 129232101) is N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(NC3=C(OC)C[C@H](C4=CCN(C(C)=O)CC4)C=C3)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GOMAEZIDQDVFJN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-4-25(39)33-20-6-5-7-21(15-20)34-26-22(28(29,30)31)16-32-27(36-26)35-23-9-8-19(14-24(23)40-3)18-10-12-37(13-11-18)17(2)38/h4-10,15-16,19H,1,11-14H2,2-3H3,(H,33,39)(H2,32,34,35,36)/t19-/m1/s1.

What are the key properties of N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 554.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[(4S)-4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxycyclohexa-1,5-dien-1-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129232101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).