(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

C16H21FN4O3S — CID 124781124

IUPAC(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCS(=O)(=O)[C@H]2CN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C16H21FN4O3S/c17-11-6-19-16(20-7-11)21-8-13-12(15(22)18-5-10-1-2-10)3-4-25(23,24)14(13)9-21/h6-7,10,12-14H,1-5,8-9H2,(H,18,22)/t12-,13+,14+/m1/s1
InChIKeyARQVFQDBABZYIA-RDBSUJKOSA-N
MW368.43 g/mol
LogP0.38
Rot. Bonds4

About (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 124781124) has the molecular formula C16H21FN4O3S and a molecular weight of 368.43 g/mol. Its IUPAC name is (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID124781124
Molecular FormulaC16H21FN4O3S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CCS(=O)(=O)[C@H]2CN(c3ncc(F)cn3)C[C@@H]12
InChIInChI=1S/C16H21FN4O3S/c17-11-6-19-16(20-7-11)21-8-13-12(15(22)18-5-10-1-2-10)3-4-25(23,24)14(13)9-21/h6-7,10,12-14H,1-5,8-9H2,(H,18,22)/t12-,13+,14+/m1/s1
InChIKeyARQVFQDBABZYIA-RDBSUJKOSA-N
XLogP0.38
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide with MolForge

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Related Compounds

(4S,4aS,7aS)-N,N-dimethyl-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403868
(4S,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403869
(4S,4aS,7aS)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403877
(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97403880
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512436
(4S,4aS,7aS)-1,1-dioxo-N-propan-2-yl-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512457
(4S,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512459
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-1,1-dioxo-N-propan-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512460
(4S,4aS,7aS)-N-(2-methylpropyl)-1,1-dioxo-6-pyrimidin-2-yl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512479
(4S,4aS,7aS)-6-(5-ethylpyrimidin-2-yl)-N-(2-methylpropyl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512481
(4S,4aS,7aS)-N-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
CID 97512519
[(4R,4aS,7aS)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
CID 97512542

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 124781124) is (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is O=C(NCC1CC1)[C@@H]1CCS(=O)(=O)[C@H]2CN(c3ncc(F)cn3)C[C@@H]12.
What is the InChIKey of (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is ARQVFQDBABZYIA-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H21FN4O3S/c17-11-6-19-16(20-7-11)21-8-13-12(15(22)18-5-10-1-2-10)3-4-25(23,24)14(13)9-21/h6-7,10,12-14H,1-5,8-9H2,(H,18,22)/t12-,13+,14+/m1/s1.
What are the key properties of (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-N-(cyclopropylmethyl)-6-(5-fluoropyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 124781124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).