5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C45H57ClF2N8O4 — CID 156786077

IUPAC5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnn(C3CCN(C4CCN(C5CN(C(=O)CC67CC8CC(CC(C8)C6)C7)C5)CC4)CC3)c2)c1
InChIInChI=1S/C45H57ClF2N8O4/c46-45(47,48)60-39-3-1-34(2-4-39)51-43(59)32-18-40(42(49-23-32)54-14-9-38(57)28-54)33-24-50-56(25-33)36-7-12-52(13-8-36)35-5-10-53(11-6-35)37-26-55(27-37)41(58)22-44-19-29-15-30(20-44)17-31(16-29)21-44/h1-4,18,23-25,29-31,35-38,57H,5-17,19-22,26-28H2,(H,51,59)/t29?,30?,31?,38-,44?/m1/s1
InChIKeySRRVABRXQAUYGZ-IZBMOAKRSA-N
MW847.45 g/mol
LogP6.85
Rot. Bonds11

About 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 156786077) has the molecular formula C45H57ClF2N8O4 and a molecular weight of 847.45 g/mol. Its IUPAC name is 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID156786077
Molecular FormulaC45H57ClF2N8O4
Molecular Weight847.45 g/mol
Exact Mass846.42
IUPAC Name5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnn(C3CCN(C4CCN(C5CN(C(=O)CC67CC8CC(CC(C8)C6)C7)C5)CC4)CC3)c2)c1
InChIInChI=1S/C45H57ClF2N8O4/c46-45(47,48)60-39-3-1-34(2-4-39)51-43(59)32-18-40(42(49-23-32)54-14-9-38(57)28-54)33-24-50-56(25-33)36-7-12-52(13-8-36)35-5-10-53(11-6-35)37-26-55(27-37)41(58)22-44-19-29-15-30(20-44)17-31(16-29)21-44/h1-4,18,23-25,29-31,35-38,57H,5-17,19-22,26-28H2,(H,51,59)/t29?,30?,31?,38-,44?/m1/s1
InChIKeySRRVABRXQAUYGZ-IZBMOAKRSA-N
XLogP6.85
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.45
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 156786077) is 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cnn(C3CCN(C4CCN(C5CN(C(=O)CC67CC8CC(CC(C8)C6)C7)C5)CC4)CC3)c2)c1.
What is the InChIKey of 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is SRRVABRXQAUYGZ-IZBMOAKRSA-N. The full InChI is InChI=1S/C45H57ClF2N8O4/c46-45(47,48)60-39-3-1-34(2-4-39)51-43(59)32-18-40(42(49-23-32)54-14-9-38(57)28-54)33-24-50-56(25-33)36-7-12-52(13-8-36)35-5-10-53(11-6-35)37-26-55(27-37)41(58)22-44-19-29-15-30(20-44)17-31(16-29)21-44/h1-4,18,23-25,29-31,35-38,57H,5-17,19-22,26-28H2,(H,51,59)/t29?,30?,31?,38-,44?/m1/s1.
What are the key properties of 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 847.45 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[1-[1-[2-(1-adamantyl)acetyl]azetidin-3-yl]piperidin-4-yl]piperidin-4-yl]pyrazol-4-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 156786077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).