N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C38H36ClF2N9O7 — CID 171343814

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H36ClF2N9O7/c39-38(40,41)57-24-9-7-23(8-10-24)45-34(53)22-20-26(27-13-15-44-47-27)33(43-21-22)49-18-16-48(17-19-49)31(52)6-1-2-14-42-28-5-3-4-25-32(28)37(56)50(36(25)55)29-11-12-30(51)46-35(29)54/h3-5,7-10,13,15,20-21,29,42H,1-2,6,11-12,14,16-19H2,(H,44,47)(H,45,53)(H,46,51,54)
InChIKeyACVZNVQEOVVRPQ-UHFFFAOYSA-N
MW804.21 g/mol
LogP4.22
Rot. Bonds13

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171343814) has the molecular formula C38H36ClF2N9O7 and a molecular weight of 804.21 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171343814
Molecular FormulaC38H36ClF2N9O7
Molecular Weight804.21 g/mol
Exact Mass803.24
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H36ClF2N9O7/c39-38(40,41)57-24-9-7-23(8-10-24)45-34(53)22-20-26(27-13-15-44-47-27)33(43-21-22)49-18-16-48(17-19-49)31(52)6-1-2-14-42-28-5-3-4-25-32(28)37(56)50(36(25)55)29-11-12-30(51)46-35(29)54/h3-5,7-10,13,15,20-21,29,42H,1-2,6,11-12,14,16-19H2,(H,44,47)(H,45,53)(H,46,51,54)
InChIKeyACVZNVQEOVVRPQ-UHFFFAOYSA-N
XLogP4.22
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.21
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171343814) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is ACVZNVQEOVVRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClF2N9O7/c39-38(40,41)57-24-9-7-23(8-10-24)45-34(53)22-20-26(27-13-15-44-47-27)33(43-21-22)49-18-16-48(17-19-49)31(52)6-1-2-14-42-28-5-3-4-25-32(28)37(56)50(36(25)55)29-11-12-30(51)46-35(29)54/h3-5,7-10,13,15,20-21,29,42H,1-2,6,11-12,14,16-19H2,(H,44,47)(H,45,53)(H,46,51,54).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 804.21 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171343814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).