(7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H24F2N6O2S — CID 137366410

IUPAC(7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)[C@H](C(F)F)C3)CC1
InChIInChI=1S/C21H24F2N6O2S/c1-32(30,31)28-8-4-13(5-9-28)19-15-11-29(17-3-7-25-21-14(17)2-6-24-21)18(20(22)23)10-16(15)26-12-27-19/h2-3,6-7,12-13,18,20H,4-5,8-11H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyRSWSTADKKNYVKP-SFHVURJKSA-N
MW462.53 g/mol
LogP2.69
Rot. Bonds4

About (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366410) has the molecular formula C21H24F2N6O2S and a molecular weight of 462.53 g/mol. Its IUPAC name is (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366410
Molecular FormulaC21H24F2N6O2S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name(7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)[C@H](C(F)F)C3)CC1
InChIInChI=1S/C21H24F2N6O2S/c1-32(30,31)28-8-4-13(5-9-28)19-15-11-29(17-3-7-25-21-14(17)2-6-24-21)18(20(22)23)10-16(15)26-12-27-19/h2-3,6-7,12-13,18,20H,4-5,8-11H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyRSWSTADKKNYVKP-SFHVURJKSA-N
XLogP2.69
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366410) is (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)[C@H](C(F)F)C3)CC1.
What is the InChIKey of (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is RSWSTADKKNYVKP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24F2N6O2S/c1-32(30,31)28-8-4-13(5-9-28)19-15-11-29(17-3-7-25-21-14(17)2-6-24-21)18(20(22)23)10-16(15)26-12-27-19/h2-3,6-7,12-13,18,20H,4-5,8-11H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 462.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(difluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).