1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine

C35H40ClN5O3S2 — CID 69099306

IUPAC1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccsc4)cc3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C35H40ClN5O3S2/c1-26-24-44-18-17-39(26)14-3-15-41-34-12-16-40(46(2,42)43)23-32(34)35(38-41)31-10-11-33(36)30(20-31)9-8-27-4-6-28(7-5-27)21-37-22-29-13-19-45-25-29/h4-7,10-11,13,19-20,25-26,37H,3,12,14-18,21-24H2,1-2H3/t26-/m0/s1
InChIKeyMGKMZRRDYOSOEF-SANMLTNESA-N
MW678.32 g/mol
LogP5.38
Rot. Bonds10

About 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine

1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 69099306) has the molecular formula C35H40ClN5O3S2 and a molecular weight of 678.32 g/mol. Its IUPAC name is 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID69099306
Molecular FormulaC35H40ClN5O3S2
Molecular Weight678.32 g/mol
Exact Mass677.23
IUPAC Name1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine
SMILESC[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccsc4)cc3)c2)c2c1CCN(S(C)(=O)=O)C2
InChIInChI=1S/C35H40ClN5O3S2/c1-26-24-44-18-17-39(26)14-3-15-41-34-12-16-40(46(2,42)43)23-32(34)35(38-41)31-10-11-33(36)30(20-31)9-8-27-4-6-28(7-5-27)21-37-22-29-13-19-45-25-29/h4-7,10-11,13,19-20,25-26,37H,3,12,14-18,21-24H2,1-2H3/t26-/m0/s1
InChIKeyMGKMZRRDYOSOEF-SANMLTNESA-N
XLogP5.38
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.32
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine (CID 69099306) is 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine is C[C@H]1COCCN1CCCn1nc(-c2ccc(Cl)c(C#Cc3ccc(CNCc4ccsc4)cc3)c2)c2c1CCN(S(C)(=O)=O)C2.
What is the InChIKey of 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is MGKMZRRDYOSOEF-SANMLTNESA-N. The full InChI is InChI=1S/C35H40ClN5O3S2/c1-26-24-44-18-17-39(26)14-3-15-41-34-12-16-40(46(2,42)43)23-32(34)35(38-41)31-10-11-33(36)30(20-31)9-8-27-4-6-28(7-5-27)21-37-22-29-13-19-45-25-29/h4-7,10-11,13,19-20,25-26,37H,3,12,14-18,21-24H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine?
1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 678.32 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[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]phenyl]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 69099306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).