N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H52F3N11O6 — CID 170026551

About N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170026551) has the molecular formula C45H52F3N11O6 and a molecular weight of 899.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170026551
• Molecular Formula: C45H52F3N11O6
• Molecular Weight: 899.98 g/mol
• Exact Mass: 899.41
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COC[C@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CC[C@H](OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)[C@H](F)C6)CC5)nc4C(F)F)c3n2)CCO1
• InChI: InChI=1S/C45H52F3N11O6/c1-55-41-28(5-3-7-31(41)39(53-55)32-12-13-38(60)52-44(32)61)6-4-19-65-36-14-16-56(24-34(36)46)22-27-8-10-29(11-9-27)59-25-35(40(54-59)42(47)48)50-45(62)33-21-49-58-17-15-37(51-43(33)58)57-18-20-64-30(23-57)26-63-2/h3,5,7,15,17,21,25,27,29-30,32,34,36,42H,8-14,16,18-20,22-24,26H2,1-2H3,(H,50,62)(H,52,60,61)/t27?,29?,30-,32?,34-,36+/m1/s1
• InChIKey: IGSQRTBULGDVKI-OWKQOPLXSA-N
• XLogP: 4.59
• TPSA: 175.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170026551) is N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COC[C@H]1CN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN6CC[C@H](OCC#Cc7cccc8c(C9CCC(=O)NC9=O)nn(C)c78)[C@H](F)C6)CC5)nc4C(F)F)c3n2)CCO1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IGSQRTBULGDVKI-OWKQOPLXSA-N. The full InChI is InChI=1S/C45H52F3N11O6/c1-55-41-28(5-3-7-31(41)39(53-55)32-12-13-38(60)52-44(32)61)6-4-19-65-36-14-16-56(24-34(36)46)22-27-8-10-29(11-9-27)59-25-35(40(54-59)42(47)48)50-45(62)33-21-49-58-17-15-37(51-43(33)58)57-18-20-64-30(23-57)26-63-2/h3,5,7,15,17,21,25,27,29-30,32,34,36,42H,8-14,16,18-20,22-24,26H2,1-2H3,(H,50,62)(H,52,60,61)/t27?,29?,30-,32?,34-,36+/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 899.98 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[(3R,4S)-4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(2R)-2-(methoxymethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170026551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).