N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine

C37H41ClFN5O3S — CID 25024983

IUPACN-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(F)c(CNCc4ccccc4)c3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C37H41ClFN5O3S/c1-27-26-47-20-19-42(27)16-6-17-44-36-15-18-43(48(2,45)46)25-33(36)37(41-44)31-12-13-34(38)30(22-31)11-9-28-10-14-35(39)32(21-28)24-40-23-29-7-4-3-5-8-29/h3-5,7-8,10,12-14,21-22,27,40H,6,15-20,23-26H2,1-2H3/t27-/m0/s1
InChIKeyWONKJAVZGUYNRI-MHZLTWQESA-N
MW690.29 g/mol
LogP5.46
Rot. Bonds10

About N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine

N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine (PubChem CID 25024983) has the molecular formula C37H41ClFN5O3S and a molecular weight of 690.29 g/mol. Its IUPAC name is N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine
PubChem CID25024983
Molecular FormulaC37H41ClFN5O3S
Molecular Weight690.29 g/mol
Exact Mass689.26
IUPAC NameN-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(F)c(CNCc4ccccc4)c3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C37H41ClFN5O3S/c1-27-26-47-20-19-42(27)16-6-17-44-36-15-18-43(48(2,45)46)25-33(36)37(41-44)31-12-13-34(38)30(22-31)11-9-28-10-14-35(39)32(21-28)24-40-23-29-7-4-3-5-8-29/h3-5,7-8,10,12-14,21-22,27,40H,6,15-20,23-26H2,1-2H3/t27-/m0/s1
InChIKeyWONKJAVZGUYNRI-MHZLTWQESA-N
XLogP5.46
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine (CID 25024983) is N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(F)c(CNCc4ccccc4)c3)c2)c2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine?
The InChIKey is WONKJAVZGUYNRI-MHZLTWQESA-N. The full InChI is InChI=1S/C37H41ClFN5O3S/c1-27-26-47-20-19-42(27)16-6-17-44-36-15-18-43(48(2,45)46)25-33(36)37(41-44)31-12-13-34(38)30(22-31)11-9-28-10-14-35(39)32(21-28)24-40-23-29-7-4-3-5-8-29/h3-5,7-8,10,12-14,21-22,27,40H,6,15-20,23-26H2,1-2H3/t27-/m0/s1.
What are the key properties of N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine?
N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine has a molecular weight of 690.29 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-chloro-5-[1-[3-[(3S)-3-methylmorpholin-4-yl]propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-2-fluorophenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 25024983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).