(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide

C17H25N5O3S — CID 97403942

IUPAC(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
SMILESCS(=O)(=O)N1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1
InChIInChI=1S/C17H25N5O3S/c1-26(24,25)21-11-14-17(12-21,15(23)20-10-13-4-5-13)6-2-9-22(14)16-18-7-3-8-19-16/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyNOXWWDHYNLJVET-RHSMWYFYSA-N
MW379.49 g/mol
LogP0.23
Rot. Bonds5

About (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide

(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide (PubChem CID 97403942) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
PubChem CID97403942
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
SMILESCS(=O)(=O)N1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1
InChIInChI=1S/C17H25N5O3S/c1-26(24,25)21-11-14-17(12-21,15(23)20-10-13-4-5-13)6-2-9-22(14)16-18-7-3-8-19-16/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,20,23)/t14-,17-/m1/s1
InChIKeyNOXWWDHYNLJVET-RHSMWYFYSA-N
XLogP0.23
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The IUPAC name of (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide (CID 97403942) is (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The canonical SMILES for (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide is CS(=O)(=O)N1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1.
What is the InChIKey of (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
The InChIKey is NOXWWDHYNLJVET-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-26(24,25)21-11-14-17(12-21,15(23)20-10-13-4-5-13)6-2-9-22(14)16-18-7-3-8-19-16/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,20,23)/t14-,17-/m1/s1.
What are the key properties of (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide?
(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide is sourced from PubChem (CID 97403942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).