N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

C26H29F3N6O2Se — CID 178125837

IUPACN-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5CCO)cccn3c2[Se]C(F)(F)F)cn1
InChIInChI=1S/C26H29F3N6O2Se/c1-33-16-18(15-31-33)24(37)30-10-2-4-17-14-23-20(5-3-11-35(23)25(17)38-26(27,28)29)32-21-8-6-19-7-9-22(21)34(19)12-13-36/h3,5,11,14-16,19,21-22,32,36H,6-10,12-13H2,1H3,(H,30,37)/t19-,21-,22-/m1/s1
InChIKeyHRVZCEJMCUNIGP-CEMLEFRQSA-N
MW593.51 g/mol
LogP1.70
Rot. Bonds7

About N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide

N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (PubChem CID 178125837) has the molecular formula C26H29F3N6O2Se and a molecular weight of 593.51 g/mol. Its IUPAC name is N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
PubChem CID178125837
Molecular FormulaC26H29F3N6O2Se
Molecular Weight593.51 g/mol
Exact Mass594.15
IUPAC NameN-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5CCO)cccn3c2[Se]C(F)(F)F)cn1
InChIInChI=1S/C26H29F3N6O2Se/c1-33-16-18(15-31-33)24(37)30-10-2-4-17-14-23-20(5-3-11-35(23)25(17)38-26(27,28)29)32-21-8-6-19-7-9-22(21)34(19)12-13-36/h3,5,11,14-16,19,21-22,32,36H,6-10,12-13H2,1H3,(H,30,37)/t19-,21-,22-/m1/s1
InChIKeyHRVZCEJMCUNIGP-CEMLEFRQSA-N
XLogP1.70
TPSA86.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.51
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide (CID 178125837) is N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC#Cc2cc3c(N[C@@H]4CC[C@@H]5CC[C@H]4N5CCO)cccn3c2[Se]C(F)(F)F)cn1.
What is the InChIKey of N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is HRVZCEJMCUNIGP-CEMLEFRQSA-N. The full InChI is InChI=1S/C26H29F3N6O2Se/c1-33-16-18(15-31-33)24(37)30-10-2-4-17-14-23-20(5-3-11-35(23)25(17)38-26(27,28)29)32-21-8-6-19-7-9-22(21)34(19)12-13-36/h3,5,11,14-16,19,21-22,32,36H,6-10,12-13H2,1H3,(H,30,37)/t19-,21-,22-/m1/s1.
What are the key properties of N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide?
N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 593.51 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-[[(1R,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178125837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).