1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

C39H45N9O3 — CID 164555396

About 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 164555396) has the molecular formula C39H45N9O3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
• PubChem CID: 164555396
• Molecular Formula: C39H45N9O3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.36
• IUPAC Name: 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
• SMILES: COc1cc(C(=O)N2C3CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N[C@@H](C)c5cccnc5)nc4n3CC3CC3)c(C3CC3)n12
• InChI: InChI=1S/C39H45N9O3/c1-21(26-5-4-14-41-19-26)42-39(50)43-22(2)30-12-10-25-15-32(46(37(25)44-30)20-23-6-7-23)35-36(24-8-9-24)48-33(45-35)16-27(17-34(48)51-3)38(49)47-28-11-13-31(47)29(40)18-28/h4-5,10,12,14-17,19,21-24,28-29,31H,6-9,11,13,18,20,40H2,1-3H3,(H2,42,43,50)/t21-,22+,28-,29+,31?/m0/s1
• InChIKey: SFAAKBVYXGFWJQ-MKNINUIJSA-N
• XLogP: 5.87
• TPSA: 144.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?

The IUPAC name of 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (CID 164555396) is 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.

What is the SMILES notation for 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?

The canonical SMILES for 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is COc1cc(C(=O)N2C3CC[C@H]2C[C@H]3N)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)N[C@@H](C)c5cccnc5)nc4n3CC3CC3)c(C3CC3)n12.

What is the InChIKey of 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?

The InChIKey is SFAAKBVYXGFWJQ-MKNINUIJSA-N. The full InChI is InChI=1S/C39H45N9O3/c1-21(26-5-4-14-41-19-26)42-39(50)43-22(2)30-12-10-25-15-32(46(37(25)44-30)20-23-6-7-23)35-36(24-8-9-24)48-33(45-35)16-27(17-34(48)51-3)38(49)47-28-11-13-31(47)29(40)18-28/h4-5,10,12,14-17,19,21-24,28-29,31H,6-9,11,13,18,20,40H2,1-3H3,(H2,42,43,50)/t21-,22+,28-,29+,31?/m0/s1.

What are the key properties of 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?

1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 687.85 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[2-[7-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-3-cyclopropyl-5-methoxyimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 164555396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).