3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

C29H25ClF5N5O2 — CID 172556427

About 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (PubChem CID 172556427) has the molecular formula C29H25ClF5N5O2 and a molecular weight of 606.00 g/mol. Its IUPAC name is 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 172556427
• Molecular Formula: C29H25ClF5N5O2
• Molecular Weight: 606.00 g/mol
• Exact Mass: 605.16
• IUPAC Name: 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(OCc4ccccc4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
• InChI: InChI=1S/C29H25ClF5N5O2/c30-21-10-18(36)9-19(22(21)29(33,34)35)24-23(32)25-20(12-37-24)26(41-14-16-5-2-1-3-6-16)39-27(38-25)42-15-28-7-4-8-40(28)13-17(31)11-28/h1-3,5-6,9-10,12,17H,4,7-8,11,13-15,36H2/t17-,28+/m1/s1
• InChIKey: VJRCQUYVPKQPHY-UULLZXFKSA-N
• XLogP: 6.62
• TPSA: 86.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.00
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (CID 172556427) is 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is Nc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(OCc4ccccc4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.

What is the InChIKey of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

The InChIKey is VJRCQUYVPKQPHY-UULLZXFKSA-N. The full InChI is InChI=1S/C29H25ClF5N5O2/c30-21-10-18(36)9-19(22(21)29(33,34)35)24-23(32)25-20(12-37-24)26(41-14-16-5-2-1-3-6-16)39-27(38-25)42-15-28-7-4-8-40(28)13-17(31)11-28/h1-3,5-6,9-10,12,17H,4,7-8,11,13-15,36H2/t17-,28+/m1/s1.

What are the key properties of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline has a molecular weight of 606.00 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 172556427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).