3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide

C23H24F3N5O2S — CID 137488618

IUPAC3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CCN[C@@H](C(F)(F)F)C5)ccc4C3)sc2n1
InChIInChI=1S/C23H24F3N5O2S/c1-12-2-5-16-19(27)20(34-22(16)29-12)21(32)30-14-8-13-3-4-15(9-17(13)33-11-14)31-7-6-28-18(10-31)23(24,25)26/h2-5,9,14,18,28H,6-8,10-11,27H2,1H3,(H,30,32)/t14-,18-/m1/s1
InChIKeyMIVZATJSMPZHIY-RDTXWAMCSA-N
MW491.54 g/mol
LogP3.26
Rot. Bonds3

About 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137488618) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID137488618
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CCN[C@@H](C(F)(F)F)C5)ccc4C3)sc2n1
InChIInChI=1S/C23H24F3N5O2S/c1-12-2-5-16-19(27)20(34-22(16)29-12)21(32)30-14-8-13-3-4-15(9-17(13)33-11-14)31-7-6-28-18(10-31)23(24,25)26/h2-5,9,14,18,28H,6-8,10-11,27H2,1H3,(H,30,32)/t14-,18-/m1/s1
InChIKeyMIVZATJSMPZHIY-RDTXWAMCSA-N
XLogP3.26
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 137488618) is 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CCN[C@@H](C(F)(F)F)C5)ccc4C3)sc2n1.
What is the InChIKey of 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MIVZATJSMPZHIY-RDTXWAMCSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-12-2-5-16-19(27)20(34-22(16)29-12)21(32)30-14-8-13-3-4-15(9-17(13)33-11-14)31-7-6-28-18(10-31)23(24,25)26/h2-5,9,14,18,28H,6-8,10-11,27H2,1H3,(H,30,32)/t14-,18-/m1/s1.
What are the key properties of 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-N-[(3R)-7-[(3R)-3-(trifluoromethyl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137488618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).