[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate

C21H27FN6O5 — CID 169142345

IUPAC[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3OC[C@@H](OC(=O)NC45CC(C4)[C@@H]5C)[C@@H]3F)[nH]n2)n(C)n1
InChIInChI=1S/C21H27FN6O5/c1-10-11-6-21(10,7-11)24-20(30)33-15-9-32-18(17(15)22)13-5-16(26-25-13)23-19(29)14-4-12(8-31-3)27-28(14)2/h4-5,10-11,15,17-18H,6-9H2,1-3H3,(H,24,30)(H2,23,25,26,29)/t10-,11?,15+,17-,18+,21?/m0/s1
InChIKeyGYAJDBDCDNDJJC-FOADEZBWSA-N
MW462.48 g/mol
LogP1.84
Rot. Bonds7

About [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate

[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 169142345) has the molecular formula C21H27FN6O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID169142345
Molecular FormulaC21H27FN6O5
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3OC[C@@H](OC(=O)NC45CC(C4)[C@@H]5C)[C@@H]3F)[nH]n2)n(C)n1
InChIInChI=1S/C21H27FN6O5/c1-10-11-6-21(10,7-11)24-20(30)33-15-9-32-18(17(15)22)13-5-16(26-25-13)23-19(29)14-4-12(8-31-3)27-28(14)2/h4-5,10-11,15,17-18H,6-9H2,1-3H3,(H,24,30)(H2,23,25,26,29)/t10-,11?,15+,17-,18+,21?/m0/s1
InChIKeyGYAJDBDCDNDJJC-FOADEZBWSA-N
XLogP1.84
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169143466
[(1R,2R,4S)-2-fluoro-4-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169141951
[(3R,4S,5R)-4-fluoro-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142642
[(3R,4R,5R)-4-fluoro-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169143683
[(3S,4R,5S)-4-fluoro-5-[3-[[2-(methoxymethyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142321
[3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(5-oxaspiro[3.4]octan-7-yl)carbamate
CID 170073133
[(3S,4R,5S)-4-fluoro-5-[3-[[7-methoxy-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141770
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141794
[(3S,4R,5S)-5-[3-[[6-cyclopropyl-2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141529
[(3S,4S,5S)-5-[3-[[7-cyclopropyl-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169140779
[(3S,4R,5S)-5-[3-[[7-cyclopropyl-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 170121403
[(3R,4R,5R)-4-fluoro-5-[3-[[7-methoxy-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169143243

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate (CID 169142345) is [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate is COCc1cc(C(=O)Nc2cc([C@H]3OC[C@@H](OC(=O)NC45CC(C4)[C@@H]5C)[C@@H]3F)[nH]n2)n(C)n1.
What is the InChIKey of [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is GYAJDBDCDNDJJC-FOADEZBWSA-N. The full InChI is InChI=1S/C21H27FN6O5/c1-10-11-6-21(10,7-11)24-20(30)33-15-9-32-18(17(15)22)13-5-16(26-25-13)23-19(29)14-4-12(8-31-3)27-28(14)2/h4-5,10-11,15,17-18H,6-9H2,1-3H3,(H,24,30)(H2,23,25,26,29)/t10-,11?,15+,17-,18+,21?/m0/s1.
What are the key properties of [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate?
[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 462.48 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 169142345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).