N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C36H45ClF2N6O9 — CID 118233298

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2CCOCCOCCOCCNC(=O)[C@H]2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)c1
InChIInChI=1S/C36H45ClF2N6O9/c37-36(38,39)54-26-3-1-24(2-4-26)43-34(49)23-19-29(33(41-20-23)44-9-6-25(46)21-44)30-5-7-42-45(30)10-12-52-14-16-53-15-13-51-11-8-40-35(50)28-18-22-17-27(28)32(48)31(22)47/h1-5,7,19-20,22,25,27-28,31-32,46-48H,6,8-18,21H2,(H,40,50)(H,43,49)/t22-,25+,27+,28-,31-,32+/m0/s1
InChIKeyPUZNHMHHFBSNJU-UUVHTJMOSA-N
MW779.24 g/mol
LogP2.48
Rot. Bonds19

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118233298) has the molecular formula C36H45ClF2N6O9 and a molecular weight of 779.24 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118233298
Molecular FormulaC36H45ClF2N6O9
Molecular Weight779.24 g/mol
Exact Mass778.29
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2CCOCCOCCOCCNC(=O)[C@H]2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)c1
InChIInChI=1S/C36H45ClF2N6O9/c37-36(38,39)54-26-3-1-24(2-4-26)43-34(49)23-19-29(33(41-20-23)44-9-6-25(46)21-44)30-5-7-42-45(30)10-12-52-14-16-53-15-13-51-11-8-40-35(50)28-18-22-17-27(28)32(48)31(22)47/h1-5,7,19-20,22,25,27-28,31-32,46-48H,6,8-18,21H2,(H,40,50)(H,43,49)/t22-,25+,27+,28-,31-,32+/m0/s1
InChIKeyPUZNHMHHFBSNJU-UUVHTJMOSA-N
XLogP2.48
TPSA189.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.24
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 118233298) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-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(-c2ccnn2CCOCCOCCOCCNC(=O)[C@H]2C[C@@H]3C[C@H]2[C@@H](O)[C@H]3O)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is PUZNHMHHFBSNJU-UUVHTJMOSA-N. The full InChI is InChI=1S/C36H45ClF2N6O9/c37-36(38,39)54-26-3-1-24(2-4-26)43-34(49)23-19-29(33(41-20-23)44-9-6-25(46)21-44)30-5-7-42-45(30)10-12-52-14-16-53-15-13-51-11-8-40-35(50)28-18-22-17-27(28)32(48)31(22)47/h1-5,7,19-20,22,25,27-28,31-32,46-48H,6,8-18,21H2,(H,40,50)(H,43,49)/t22-,25+,27+,28-,31-,32+/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 779.24 g/mol, XLogP of 2.48, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[2-[2-[2-[2-[2-[[(1R,2S,4S,5S,6R)-5,6-dihydroxybicyclo[2.2.1]heptane-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pyrazol-3-yl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118233298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).