[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate

C24H31FN7O7P — CID 170107538

IUPAC[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOCc1cc2c(Nc3cc([C@@H]4C[C@H](F)[C@H](OC(=O)NC56CC(C5)[C@@H]6C)C4)nn3COP(=O)(O)O)nccn2n1
InChIInChI=1S/C24H31FN7O7P/c1-13-15-9-24(13,10-15)28-23(33)39-20-6-14(5-17(20)25)18-8-21(32(30-18)12-38-40(34,35)36)27-22-19-7-16(11-37-2)29-31(19)4-3-26-22/h3-4,7-8,13-15,17,20H,5-6,9-12H2,1-2H3,(H,26,27)(H,28,33)(H2,34,35,36)/t13-,14+,15?,17-,20+,24?/m0/s1
InChIKeyUFFWTCHXOZZAQD-LDHFJPFASA-N
MW579.53 g/mol
LogP2.99
Rot. Bonds10

About [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate

[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 170107538) has the molecular formula C24H31FN7O7P and a molecular weight of 579.53 g/mol. Its IUPAC name is [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID170107538
Molecular FormulaC24H31FN7O7P
Molecular Weight579.53 g/mol
Exact Mass579.20
IUPAC Name[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOCc1cc2c(Nc3cc([C@@H]4C[C@H](F)[C@H](OC(=O)NC56CC(C5)[C@@H]6C)C4)nn3COP(=O)(O)O)nccn2n1
InChIInChI=1S/C24H31FN7O7P/c1-13-15-9-24(13,10-15)28-23(33)39-20-6-14(5-17(20)25)18-8-21(32(30-18)12-38-40(34,35)36)27-22-19-7-16(11-37-2)29-31(19)4-3-26-22/h3-4,7-8,13-15,17,20H,5-6,9-12H2,1-2H3,(H,26,27)(H,28,33)(H2,34,35,36)/t13-,14+,15?,17-,20+,24?/m0/s1
InChIKeyUFFWTCHXOZZAQD-LDHFJPFASA-N
XLogP2.99
TPSA174.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate (CID 170107538) is [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate is COCc1cc2c(Nc3cc([C@@H]4C[C@H](F)[C@H](OC(=O)NC56CC(C5)[C@@H]6C)C4)nn3COP(=O)(O)O)nccn2n1.
What is the InChIKey of [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is UFFWTCHXOZZAQD-LDHFJPFASA-N. The full InChI is InChI=1S/C24H31FN7O7P/c1-13-15-9-24(13,10-15)28-23(33)39-20-6-14(5-17(20)25)18-8-21(32(30-18)12-38-40(34,35)36)27-22-19-7-16(11-37-2)29-31(19)4-3-26-22/h3-4,7-8,13-15,17,20H,5-6,9-12H2,1-2H3,(H,26,27)(H,28,33)(H2,34,35,36)/t13-,14+,15?,17-,20+,24?/m0/s1.
What are the key properties of [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
[(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 579.53 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-fluoro-4-[5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1-(phosphonooxymethyl)pyrazol-3-yl]cyclopentyl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 170107538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).