(3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide

C34H41FN8O3 — CID 164555916

About (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide

(3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide (PubChem CID 164555916) has the molecular formula C34H41FN8O3 and a molecular weight of 628.75 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
• PubChem CID: 164555916
• Molecular Formula: C34H41FN8O3
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.33
• IUPAC Name: (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
• SMILES: COc1cc(C(=O)N2C3CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC[C@H](F)C5)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C34H41FN8O3/c1-18(37-34(45)40-11-10-23(35)17-40)26-8-6-21-12-28(41(32(21)38-26)16-20-4-5-20)31-19(2)42-29(39-31)13-22(14-30(42)46-3)33(44)43-24-7-9-27(43)25(36)15-24/h6,8,12-14,18,20,23-25,27H,4-5,7,9-11,15-17,36H2,1-3H3,(H,37,45)/t18-,23+,24+,25-,27?/m1/s1
• InChIKey: RIGBEVMKBGMGLB-TVGIXCOOSA-N
• XLogP: 4.60
• TPSA: 123.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide (CID 164555916) is (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide is COc1cc(C(=O)N2C3CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N5CC[C@H](F)C5)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?

The InChIKey is RIGBEVMKBGMGLB-TVGIXCOOSA-N. The full InChI is InChI=1S/C34H41FN8O3/c1-18(37-34(45)40-11-10-23(35)17-40)26-8-6-21-12-28(41(32(21)38-26)16-20-4-5-20)31-19(2)42-29(39-31)13-22(14-30(42)46-3)33(44)43-24-7-9-27(43)25(36)15-24/h6,8,12-14,18,20,23-25,27H,4-5,7,9-11,15-17,36H2,1-3H3,(H,37,45)/t18-,23+,24+,25-,27?/m1/s1.

What are the key properties of (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?

(3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide has a molecular weight of 628.75 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 164555916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).