3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide

C25H27F2N5O3S — CID 166493095

IUPAC3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)c2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)O6)ccc4C3)sc2n1
InChIInChI=1S/C25H27F2N5O3S/c1-12-4-18(23(26)27)20-21(28)22(36-25(20)30-12)24(33)31-14-5-13-2-3-15(6-19(13)34-11-14)32-9-16-7-29-8-17(10-32)35-16/h2-4,6,14,16-17,23,29H,5,7-11,28H2,1H3,(H,31,33)/t14-,16?,17?/m1/s1
InChIKeyMGTLPJZJHPHMHL-ODIFPOPNSA-N
MW515.59 g/mol
LogP3.04
Rot. Bonds4

About 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166493095) has the molecular formula C25H27F2N5O3S and a molecular weight of 515.59 g/mol. Its IUPAC name is 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID166493095
Molecular FormulaC25H27F2N5O3S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Name3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)F)c2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)O6)ccc4C3)sc2n1
InChIInChI=1S/C25H27F2N5O3S/c1-12-4-18(23(26)27)20-21(28)22(36-25(20)30-12)24(33)31-14-5-13-2-3-15(6-19(13)34-11-14)32-9-16-7-29-8-17(10-32)35-16/h2-4,6,14,16-17,23,29H,5,7-11,28H2,1H3,(H,31,33)/t14-,16?,17?/m1/s1
InChIKeyMGTLPJZJHPHMHL-ODIFPOPNSA-N
XLogP3.04
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 166493095) is 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)F)c2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CNCC(C5)O6)ccc4C3)sc2n1.
What is the InChIKey of 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is MGTLPJZJHPHMHL-ODIFPOPNSA-N. The full InChI is InChI=1S/C25H27F2N5O3S/c1-12-4-18(23(26)27)20-21(28)22(36-25(20)30-12)24(33)31-14-5-13-2-3-15(6-19(13)34-11-14)32-9-16-7-29-8-17(10-32)35-16/h2-4,6,14,16-17,23,29H,5,7-11,28H2,1H3,(H,31,33)/t14-,16?,17?/m1/s1.
What are the key properties of 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(difluoromethyl)-6-methyl-N-[(3R)-7-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3,4-dihydro-2H-chromen-3-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166493095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).