(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C22H22F2N6O2S — CID 121414395

IUPAC(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CC(F)F)C3
InChIInChI=1S/C22H22F2N6O2S/c1-29(10-18(23)24)22(31)12-3-4-14-17(7-12)33-21-19(14)20(25-11-26-21)28-15-8-13-5-6-27-30(13)9-16(15)32-2/h5-6,8-9,11-12,18H,3-4,7,10H2,1-2H3,(H,25,26,28)/t12-/m0/s1
InChIKeyKVALNBNHGYOQHR-LBPRGKRZSA-N
MW472.52 g/mol
LogP3.92
Rot. Bonds6

About (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 121414395) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID121414395
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CC(F)F)C3
InChIInChI=1S/C22H22F2N6O2S/c1-29(10-18(23)24)22(31)12-3-4-14-17(7-12)33-21-19(14)20(25-11-26-21)28-15-8-13-5-6-27-30(13)9-16(15)32-2/h5-6,8-9,11-12,18H,3-4,7,10H2,1-2H3,(H,25,26,28)/t12-/m0/s1
InChIKeyKVALNBNHGYOQHR-LBPRGKRZSA-N
XLogP3.92
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 121414395) is (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)CC(F)F)C3.
What is the InChIKey of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is KVALNBNHGYOQHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c1-29(10-18(23)24)22(31)12-3-4-14-17(7-12)33-21-19(14)20(25-11-26-21)28-15-8-13-5-6-27-30(13)9-16(15)32-2/h5-6,8-9,11-12,18H,3-4,7,10H2,1-2H3,(H,25,26,28)/t12-/m0/s1.
What are the key properties of (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,2-difluoroethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 121414395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).