1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

C20H22F2N6O2 — CID 144599028

About 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea

1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (PubChem CID 144599028) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
• PubChem CID: 144599028
• Molecular Formula: C20H22F2N6O2
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.18
• IUPAC Name: 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
• SMILES: COc1n[nH]c2cc(NC(=O)N[C@@H]3CN(C)[C@H](C(F)F)C3c3ccccc3)ncc12
• InChI: InChI=1S/C20H22F2N6O2/c1-28-10-14(16(17(28)18(21)22)11-6-4-3-5-7-11)24-20(29)25-15-8-13-12(9-23-15)19(30-2)27-26-13/h3-9,14,16-18H,10H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t14-,16?,17+/m1/s1
• InChIKey: GOVCVXPHYPJYJD-AQYZNVCMSA-N
• XLogP: 2.82
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?

The IUPAC name of 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea (CID 144599028) is 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea.

What is the SMILES notation for 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?

The canonical SMILES for 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is COc1n[nH]c2cc(NC(=O)N[C@@H]3CN(C)[C@H](C(F)F)C3c3ccccc3)ncc12.

What is the InChIKey of 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?

The InChIKey is GOVCVXPHYPJYJD-AQYZNVCMSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-28-10-14(16(17(28)18(21)22)11-6-4-3-5-7-11)24-20(29)25-15-8-13-12(9-23-15)19(30-2)27-26-13/h3-9,14,16-18H,10H2,1-2H3,(H,26,27)(H2,23,24,25,29)/t14-,16?,17+/m1/s1.

What are the key properties of 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea?

1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea has a molecular weight of 416.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S)-5-(difluoromethyl)-1-methyl-4-phenylpyrrolidin-3-yl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea is sourced from PubChem (CID 144599028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).