N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C45H42Cl2F4N12O4 — CID 134267487

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(C3CC3)CC2)c(-c2cc(C3CN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC4(CC4)N3)[nH]n2)c1
InChIInChI=1S/C45H42Cl2F4N12O4/c46-44(48,49)66-31-7-1-28(2-8-31)55-41(64)26-19-33(35-11-14-54-58-35)40(53-23-26)63-24-38(57-43(25-63)12-13-43)37-21-36(59-60-37)34-20-27(22-52-39(34)62-17-15-61(16-18-62)30-5-6-30)42(65)56-29-3-9-32(10-4-29)67-45(47,50)51/h1-4,7-11,14,19-23,30,38,57H,5-6,12-13,15-18,24-25H2,(H,54,58)(H,55,64)(H,56,65)(H,59,60)
InChIKeyNMVATMQHCZNWIB-UHFFFAOYSA-N
MW961.81 g/mol
LogP8.07
Rot. Bonds14

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 134267487) has the molecular formula C45H42Cl2F4N12O4 and a molecular weight of 961.81 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID134267487
Molecular FormulaC45H42Cl2F4N12O4
Molecular Weight961.81 g/mol
Exact Mass960.28
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(C3CC3)CC2)c(-c2cc(C3CN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC4(CC4)N3)[nH]n2)c1
InChIInChI=1S/C45H42Cl2F4N12O4/c46-44(48,49)66-31-7-1-28(2-8-31)55-41(64)26-19-33(35-11-14-54-58-35)40(53-23-26)63-24-38(57-43(25-63)12-13-43)37-21-36(59-60-37)34-20-27(22-52-39(34)62-17-15-61(16-18-62)30-5-6-30)42(65)56-29-3-9-32(10-4-29)67-45(47,50)51/h1-4,7-11,14,19-23,30,38,57H,5-6,12-13,15-18,24-25H2,(H,54,58)(H,55,64)(H,56,65)(H,59,60)
InChIKeyNMVATMQHCZNWIB-UHFFFAOYSA-N
XLogP8.07
TPSA181.55 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.81
LogP ≤ 58.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 134267487) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCN(C3CC3)CC2)c(-c2cc(C3CN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC4(CC4)N3)[nH]n2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is NMVATMQHCZNWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42Cl2F4N12O4/c46-44(48,49)66-31-7-1-28(2-8-31)55-41(64)26-19-33(35-11-14-54-58-35)40(53-23-26)63-24-38(57-43(25-63)12-13-43)37-21-36(59-60-37)34-20-27(22-52-39(34)62-17-15-61(16-18-62)30-5-6-30)42(65)56-29-3-9-32(10-4-29)67-45(47,50)51/h1-4,7-11,14,19-23,30,38,57H,5-6,12-13,15-18,24-25H2,(H,54,58)(H,55,64)(H,56,65)(H,59,60).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 961.81 g/mol, XLogP of 8.07, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[5-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(4-cyclopropylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazol-5-yl]-4,7-diazaspiro[2.5]octan-7-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134267487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).