5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide

C26H28F4N6O2Se — CID 178125699

IUPAC5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2[Se]C(F)(F)F)cn1
InChIInChI=1S/C26H28F4N6O2Se/c1-31-24(37)20-13-23(38-3)21(14-33-20)32-9-4-6-16-12-22-19(34-18-8-11-35(2)15-17(18)27)7-5-10-36(22)25(16)39-26(28,29)30/h5,7,10,12-14,17-18,32,34H,8-9,11,15H2,1-3H3,(H,31,37)/t17-,18+/m0/s1
InChIKeySLGOIKGRCWDEEJ-ZWKOTPCHSA-N
MW611.50 g/mol
LogP2.47
Rot. Bonds7

About 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide

5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 178125699) has the molecular formula C26H28F4N6O2Se and a molecular weight of 611.50 g/mol. Its IUPAC name is 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide
PubChem CID178125699
Molecular FormulaC26H28F4N6O2Se
Molecular Weight611.50 g/mol
Exact Mass612.14
IUPAC Name5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2[Se]C(F)(F)F)cn1
InChIInChI=1S/C26H28F4N6O2Se/c1-31-24(37)20-13-23(38-3)21(14-33-20)32-9-4-6-16-12-22-19(34-18-8-11-35(2)15-17(18)27)7-5-10-36(22)25(16)39-26(28,29)30/h5,7,10,12-14,17-18,32,34H,8-9,11,15H2,1-3H3,(H,31,37)/t17-,18+/m0/s1
InChIKeySLGOIKGRCWDEEJ-ZWKOTPCHSA-N
XLogP2.47
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.50
LogP ≤ 52.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide (CID 178125699) is 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(OC)c(NCC#Cc2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccn3c2[Se]C(F)(F)F)cn1.
What is the InChIKey of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is SLGOIKGRCWDEEJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H28F4N6O2Se/c1-31-24(37)20-13-23(38-3)21(14-33-20)32-9-4-6-16-12-22-19(34-18-8-11-35(2)15-17(18)27)7-5-10-36(22)25(16)39-26(28,29)30/h5,7,10,12-14,17-18,32,34H,8-9,11,15H2,1-3H3,(H,31,37)/t17-,18+/m0/s1.
What are the key properties of 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide?
5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 611.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(trifluoromethylselanyl)indolizin-2-yl]prop-2-ynylamino]-4-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 178125699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).