3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide

C31H35F3N6O3Se — CID 178125787

IUPAC3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2(C)COC2)ccc1NCC#Cc1nn2c(N[C@@H]3CC[C@@H]4CC[C@H]3N4C)cccc2c1[Se]C(F)(F)F
InChIInChI=1S/C31H35F3N6O3Se/c1-30(17-43-18-30)37-29(41)19-9-12-22(26(16-19)42-3)35-15-5-6-23-28(44-31(32,33)34)25-7-4-8-27(40(25)38-23)36-21-13-10-20-11-14-24(21)39(20)2/h4,7-9,12,16,20-21,24,35-36H,10-11,13-15,17-18H2,1-3H3,(H,37,41)/t20-,21-,24-/m1/s1
InChIKeyGGSZHVXRAUPVGP-PQNGQFLHSA-N
MW675.61 g/mol
LogP3.21
Rot. Bonds8

About 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide

3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide (PubChem CID 178125787) has the molecular formula C31H35F3N6O3Se and a molecular weight of 675.61 g/mol. Its IUPAC name is 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide
PubChem CID178125787
Molecular FormulaC31H35F3N6O3Se
Molecular Weight675.61 g/mol
Exact Mass676.19
IUPAC Name3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide
SMILESCOc1cc(C(=O)NC2(C)COC2)ccc1NCC#Cc1nn2c(N[C@@H]3CC[C@@H]4CC[C@H]3N4C)cccc2c1[Se]C(F)(F)F
InChIInChI=1S/C31H35F3N6O3Se/c1-30(17-43-18-30)37-29(41)19-9-12-22(26(16-19)42-3)35-15-5-6-23-28(44-31(32,33)34)25-7-4-8-27(40(25)38-23)36-21-13-10-20-11-14-24(21)39(20)2/h4,7-9,12,16,20-21,24,35-36H,10-11,13-15,17-18H2,1-3H3,(H,37,41)/t20-,21-,24-/m1/s1
InChIKeyGGSZHVXRAUPVGP-PQNGQFLHSA-N
XLogP3.21
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.61
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide?
The IUPAC name of 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide (CID 178125787) is 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide.
What is the SMILES notation for 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide?
The canonical SMILES for 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide is COc1cc(C(=O)NC2(C)COC2)ccc1NCC#Cc1nn2c(N[C@@H]3CC[C@@H]4CC[C@H]3N4C)cccc2c1[Se]C(F)(F)F.
What is the InChIKey of 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide?
The InChIKey is GGSZHVXRAUPVGP-PQNGQFLHSA-N. The full InChI is InChI=1S/C31H35F3N6O3Se/c1-30(17-43-18-30)37-29(41)19-9-12-22(26(16-19)42-3)35-15-5-6-23-28(44-31(32,33)34)25-7-4-8-27(40(25)38-23)36-21-13-10-20-11-14-24(21)39(20)2/h4,7-9,12,16,20-21,24,35-36H,10-11,13-15,17-18H2,1-3H3,(H,37,41)/t20-,21-,24-/m1/s1.
What are the key properties of 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide?
3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide has a molecular weight of 675.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[7-[[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-N-(3-methyloxetan-3-yl)benzamide is sourced from PubChem (CID 178125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).