(Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

C30H28ClF2N5O6 — CID 154927879

About (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide

(Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 154927879) has the molecular formula C30H28ClF2N5O6 and a molecular weight of 628.03 g/mol. Its IUPAC name is (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 154927879
• Molecular Formula: C30H28ClF2N5O6
• Molecular Weight: 628.03 g/mol
• Exact Mass: 627.17
• IUPAC Name: (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: CNc1c(C(=O)c2c(F)c(OC)cc(OC)c2F)oc2cnc(Nc3ccc(N4CCOCC4)cc3NC(=O)/C=C\Cl)cc12
• InChI: InChI=1S/C30H28ClF2N5O6/c1-34-28-17-13-23(36-18-5-4-16(38-8-10-43-11-9-38)12-19(18)37-24(39)6-7-31)35-15-22(17)44-30(28)29(40)25-26(32)20(41-2)14-21(42-3)27(25)33/h4-7,12-15,34H,8-11H2,1-3H3,(H,35,36)(H,37,39)/b7-6-
• InChIKey: XWNXQRSJZGNYCR-SREVYHEPSA-N
• XLogP: 5.67
• TPSA: 127.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.03
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 154927879) is (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is CNc1c(C(=O)c2c(F)c(OC)cc(OC)c2F)oc2cnc(Nc3ccc(N4CCOCC4)cc3NC(=O)/C=C\Cl)cc12.

What is the InChIKey of (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is XWNXQRSJZGNYCR-SREVYHEPSA-N. The full InChI is InChI=1S/C30H28ClF2N5O6/c1-34-28-17-13-23(36-18-5-4-16(38-8-10-43-11-9-38)12-19(18)37-24(39)6-7-31)35-15-22(17)44-30(28)29(40)25-26(32)20(41-2)14-21(42-3)27(25)33/h4-7,12-15,34H,8-11H2,1-3H3,(H,35,36)(H,37,39)/b7-6-.

What are the key properties of (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide?

(Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 628.03 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-chloro-N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 154927879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).