(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H27F2N5O5 — CID 170962998

About (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170962998) has the molecular formula C31H27F2N5O5 and a molecular weight of 587.58 g/mol. Its IUPAC name is (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170962998
• Molecular Formula: C31H27F2N5O5
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.20
• IUPAC Name: (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3[nH]1)OCCO2)c1ccc2c(c1)-c1ccccc1C2(F)F
• InChI: InChI=1S/C31H27F2N5O5/c32-31(33)23-4-2-1-3-21(23)22-12-18(5-6-24(22)31)28(40)36-16-27(39)38-17-30(42-9-10-43-30)13-26(38)29(41)35-15-20-11-19-14-34-8-7-25(19)37-20/h1-8,11-12,14,26,37H,9-10,13,15-17H2,(H,35,41)(H,36,40)/t26-/m0/s1
• InChIKey: QLLMPHUEDDXSGU-SANMLTNESA-N
• XLogP: 3.07
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170962998) is (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cnccc3[nH]1)OCCO2)c1ccc2c(c1)-c1ccccc1C2(F)F.

What is the InChIKey of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is QLLMPHUEDDXSGU-SANMLTNESA-N. The full InChI is InChI=1S/C31H27F2N5O5/c32-31(33)23-4-2-1-3-21(23)22-12-18(5-6-24(22)31)28(40)36-16-27(39)38-17-30(42-9-10-43-30)13-26(38)29(41)35-15-20-11-19-14-34-8-7-25(19)37-20/h1-8,11-12,14,26,37H,9-10,13,15-17H2,(H,35,41)(H,36,40)/t26-/m0/s1.

What are the key properties of (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 587.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170962998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).