1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea

C75H77F2N15O6 — CID 123381869

About 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea

1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea (PubChem CID 123381869) has the molecular formula C75H77F2N15O6 and a molecular weight of 1322.54 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea
• PubChem CID: 123381869
• Molecular Formula: C75H77F2N15O6
• Molecular Weight: 1322.54 g/mol
• Exact Mass: 1321.61
• IUPAC Name: 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea
• SMILES: COCCN1CC(NC(=O)Nc2c(-c3cccc(C(CN4CC(NC(=O)Nc5c(-c6cccc(C(CN7CC(NC(=O)Nc8cnn9ccccc89)C(c8ccccc8)C7)OC)c6)nn6ccccc56)C(c5ccc(F)c(F)c5)C4)OC)c3)nn3ccccc23)C(c2ccccc2)C1
• InChI: InChI=1S/C75H77F2N15O6/c1-96-35-34-87-40-55(48-18-6-4-7-19-48)61(43-87)81-74(94)83-71-65-27-11-14-32-91(65)85-69(71)54-25-17-23-52(37-54)68(98-3)47-89-42-57(50-29-30-58(76)59(77)38-50)63(45-89)82-75(95)84-72-66-28-12-15-33-92(66)86-70(72)53-24-16-22-51(36-53)67(97-2)46-88-41-56(49-20-8-5-9-21-49)62(44-88)80-73(93)79-60-39-78-90-31-13-10-26-64(60)90/h4-33,36-39,55-57,61-63,67-68H,34-35,40-47H2,1-3H3,(H2,79,80,93)(H2,81,83,94)(H2,82,84,95)
• InChIKey: HWTZXZMHIMQZFL-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 212.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1322.54
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea?

The IUPAC name of 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea (CID 123381869) is 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea.

What is the SMILES notation for 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea?

The canonical SMILES for 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(-c3cccc(C(CN4CC(NC(=O)Nc5c(-c6cccc(C(CN7CC(NC(=O)Nc8cnn9ccccc89)C(c8ccccc8)C7)OC)c6)nn6ccccc56)C(c5ccc(F)c(F)c5)C4)OC)c3)nn3ccccc23)C(c2ccccc2)C1.

What is the InChIKey of 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea?

The InChIKey is HWTZXZMHIMQZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H77F2N15O6/c1-96-35-34-87-40-55(48-18-6-4-7-19-48)61(43-87)81-74(94)83-71-65-27-11-14-32-91(65)85-69(71)54-25-17-23-52(37-54)68(98-3)47-89-42-57(50-29-30-58(76)59(77)38-50)63(45-89)82-75(95)84-72-66-28-12-15-33-92(66)86-70(72)53-24-16-22-51(36-53)67(97-2)46-88-41-56(49-20-8-5-9-21-49)62(44-88)80-73(93)79-60-39-78-90-31-13-10-26-64(60)90/h4-33,36-39,55-57,61-63,67-68H,34-35,40-47H2,1-3H3,(H2,79,80,93)(H2,81,83,94)(H2,82,84,95).

What are the key properties of 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea?

1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea has a molecular weight of 1322.54 g/mol, XLogP of 11.43, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-difluorophenyl)-1-[2-methoxy-2-[3-[3-[[1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]-3-[2-[3-[1-methoxy-2-[3-phenyl-4-(pyrazolo[1,5-a]pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]ethyl]phenyl]pyrazolo[1,5-a]pyridin-3-yl]urea is sourced from PubChem (CID 123381869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).