1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C27H31F2N5O5 — CID 170426444

About 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170426444) has the molecular formula C27H31F2N5O5 and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
• PubChem CID: 170426444
• Molecular Formula: C27H31F2N5O5
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
• SMILES: CC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O
• InChI: InChI=1S/C27H31F2N5O5/c1-15(2)39-23-8-20-19(7-21(23)24(30)35)22(17-10-32-34(13-17)12-16-3-5-37-6-4-16)11-31-25(20)38-14-18-9-27(28,29)26(36)33-18/h7-8,10-11,13,15-16,18H,3-6,9,12,14H2,1-2H3,(H2,30,35)(H,33,36)/t18-/m0/s1
• InChIKey: SFCCUGKATLVQLW-SFHVURJKSA-N
• XLogP: 3.31
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The IUPAC name of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170426444) is 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

What is the SMILES notation for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The canonical SMILES for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC[C@@H]3CC(F)(F)C(=O)N3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O.

What is the InChIKey of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The InChIKey is SFCCUGKATLVQLW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F2N5O5/c1-15(2)39-23-8-20-19(7-21(23)24(30)35)22(17-10-32-34(13-17)12-16-3-5-37-6-4-16)11-31-25(20)38-14-18-9-27(28,29)26(36)33-18/h7-8,10-11,13,15-16,18H,3-6,9,12,14H2,1-2H3,(H2,30,35)(H,33,36)/t18-/m0/s1.

What are the key properties of 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 543.57 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-4,4-difluoro-5-oxopyrrolidin-2-yl]methoxy]-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170426444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).