3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H30F2N6O2S — CID 137489002

IUPAC3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCNCC1CN(c2cc3c(cn2)C[C@@H](NC(=O)c2sc4nc(C)ccc4c2N)CO3)C(C)CC1(F)F
InChIInChI=1S/C25H30F2N6O2S/c1-13-4-5-18-21(28)22(36-24(18)31-13)23(34)32-17-6-15-9-30-20(7-19(15)35-12-17)33-11-16(10-29-3)25(26,27)8-14(33)2/h4-5,7,9,14,16-17,29H,6,8,10-12,28H2,1-3H3,(H,32,34)/t14?,16?,17-/m1/s1
InChIKeySRQBMFKVUAWSOS-BDVYOWHSSA-N
MW516.62 g/mol
LogP3.38
Rot. Bonds5

About 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137489002) has the molecular formula C25H30F2N6O2S and a molecular weight of 516.62 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID137489002
Molecular FormulaC25H30F2N6O2S
Molecular Weight516.62 g/mol
Exact Mass516.21
IUPAC Name3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCNCC1CN(c2cc3c(cn2)C[C@@H](NC(=O)c2sc4nc(C)ccc4c2N)CO3)C(C)CC1(F)F
InChIInChI=1S/C25H30F2N6O2S/c1-13-4-5-18-21(28)22(36-24(18)31-13)23(34)32-17-6-15-9-30-20(7-19(15)35-12-17)33-11-16(10-29-3)25(26,27)8-14(33)2/h4-5,7,9,14,16-17,29H,6,8,10-12,28H2,1-3H3,(H,32,34)/t14?,16?,17-/m1/s1
InChIKeySRQBMFKVUAWSOS-BDVYOWHSSA-N
XLogP3.38
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 137489002) is 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is CNCC1CN(c2cc3c(cn2)C[C@@H](NC(=O)c2sc4nc(C)ccc4c2N)CO3)C(C)CC1(F)F.
What is the InChIKey of 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SRQBMFKVUAWSOS-BDVYOWHSSA-N. The full InChI is InChI=1S/C25H30F2N6O2S/c1-13-4-5-18-21(28)22(36-24(18)31-13)23(34)32-17-6-15-9-30-20(7-19(15)35-12-17)33-11-16(10-29-3)25(26,27)8-14(33)2/h4-5,7,9,14,16-17,29H,6,8,10-12,28H2,1-3H3,(H,32,34)/t14?,16?,17-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-7-[4,4-difluoro-2-methyl-5-(methylaminomethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137489002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).