4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide

C45H42Cl2F4N10O5 — CID 134511618

IUPAC4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide
SMILESN[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(CC3CN(c4ccc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC34CNC4)[nH]n2)C[C@@H]1O
InChIInChI=1S/C45H42Cl2F4N10O5/c46-44(48,49)65-31-7-3-28(4-8-31)55-41(63)25-2-12-39(33(15-25)36-13-14-54-58-36)61-19-27(43(24-61)22-53-23-43)17-30-18-37(59-57-30)34-16-26(1-11-38(34)60-20-35(52)40(62)21-60)42(64)56-29-5-9-32(10-6-29)66-45(47,50)51/h1-16,18,27,35,40,53,62H,17,19-24,52H2,(H,54,58)(H,55,63)(H,56,64)(H,57,59)/t27?,35-,40-/m0/s1
InChIKeyMEXQLUGBLDWWBT-GLAYFJHOSA-N
MW949.79 g/mol
LogP7.08
Rot. Bonds14

About 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide

4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide (PubChem CID 134511618) has the molecular formula C45H42Cl2F4N10O5 and a molecular weight of 949.79 g/mol. Its IUPAC name is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide
PubChem CID134511618
Molecular FormulaC45H42Cl2F4N10O5
Molecular Weight949.79 g/mol
Exact Mass948.27
IUPAC Name4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide
SMILESN[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(CC3CN(c4ccc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC34CNC4)[nH]n2)C[C@@H]1O
InChIInChI=1S/C45H42Cl2F4N10O5/c46-44(48,49)65-31-7-3-28(4-8-31)55-41(63)25-2-12-39(33(15-25)36-13-14-54-58-36)61-19-27(43(24-61)22-53-23-43)17-30-18-37(59-57-30)34-16-26(1-11-38(34)60-20-35(52)40(62)21-60)42(64)56-29-5-9-32(10-6-29)66-45(47,50)51/h1-16,18,27,35,40,53,62H,17,19-24,52H2,(H,54,58)(H,55,63)(H,56,64)(H,57,59)/t27?,35-,40-/m0/s1
InChIKeyMEXQLUGBLDWWBT-GLAYFJHOSA-N
XLogP7.08
TPSA198.78 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.79
LogP ≤ 57.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide (CID 134511618) is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide is N[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cc(CC3CN(c4ccc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)CC34CNC4)[nH]n2)C[C@@H]1O.
What is the InChIKey of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is MEXQLUGBLDWWBT-GLAYFJHOSA-N. The full InChI is InChI=1S/C45H42Cl2F4N10O5/c46-44(48,49)65-31-7-3-28(4-8-31)55-41(63)25-2-12-39(33(15-25)36-13-14-54-58-36)61-19-27(43(24-61)22-53-23-43)17-30-18-37(59-57-30)34-16-26(1-11-38(34)60-20-35(52)40(62)21-60)42(64)56-29-5-9-32(10-6-29)66-45(47,50)51/h1-16,18,27,35,40,53,62H,17,19-24,52H2,(H,54,58)(H,55,63)(H,56,64)(H,57,59)/t27?,35-,40-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide?
4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 949.79 g/mol, XLogP of 7.08, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-[5-[[6-[4-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(1H-pyrazol-5-yl)phenyl]-2,6-diazaspiro[3.4]octan-8-yl]methyl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 134511618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).