(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol

C18H23FN8O2 — CID 177003530

IUPAC(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
SMILESC[C@@]1(O)CCN(c2c(-c3cn[nH]c3)ncn3nc(N[C@H]4CCOC[C@H]4F)nc23)C1
InChIInChI=1S/C18H23FN8O2/c1-18(28)3-4-26(9-18)15-14(11-6-21-22-7-11)20-10-27-16(15)24-17(25-27)23-13-2-5-29-8-12(13)19/h6-7,10,12-13,28H,2-5,8-9H2,1H3,(H,21,22)(H,23,25)/t12-,13+,18-/m1/s1
InChIKeyQHCYOGMKGLRMQB-FHSNZYRGSA-N
MW402.43 g/mol
LogP1.01
Rot. Bonds4

About (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol

(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol (PubChem CID 177003530) has the molecular formula C18H23FN8O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
PubChem CID177003530
Molecular FormulaC18H23FN8O2
Molecular Weight402.43 g/mol
Exact Mass402.19
IUPAC Name(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol
SMILESC[C@@]1(O)CCN(c2c(-c3cn[nH]c3)ncn3nc(N[C@H]4CCOC[C@H]4F)nc23)C1
InChIInChI=1S/C18H23FN8O2/c1-18(28)3-4-26(9-18)15-14(11-6-21-22-7-11)20-10-27-16(15)24-17(25-27)23-13-2-5-29-8-12(13)19/h6-7,10,12-13,28H,2-5,8-9H2,1H3,(H,21,22)(H,23,25)/t12-,13+,18-/m1/s1
InChIKeyQHCYOGMKGLRMQB-FHSNZYRGSA-N
XLogP1.01
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol with MolForge

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Related Compounds

8-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003483
2-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-2,8-diamine
CID 177003670
N-[(3S,4S)-3-fluorooxan-4-yl]-8-(7-oxa-1-azaspiro[3.4]octan-1-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003450
8-ethoxy-N-(oxan-4-yl)-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 172627612
8-[3-(fluoromethyl)azetidin-1-yl]-N-propyl-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003477
N-[(6S)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-7-(1H-pyrazol-4-yl)-8-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine
CID 177003466
4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
CID 142554665
4-[[8-ethoxy-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-fluoro-N-(trideuteriomethyl)piperidine-1-sulfonamide
CID 178128877
4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253410
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
5-chloro-7-(4-chlorophenyl)-N-[(3S,4S)-3-fluorooxan-4-yl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688868
5-chloro-N-[(3S,4S)-3-fluorooxan-4-yl]-7-(3-methylbutan-2-yl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 176688837

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol (CID 177003530) is (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol is C[C@@]1(O)CCN(c2c(-c3cn[nH]c3)ncn3nc(N[C@H]4CCOC[C@H]4F)nc23)C1.
What is the InChIKey of (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is QHCYOGMKGLRMQB-FHSNZYRGSA-N. The full InChI is InChI=1S/C18H23FN8O2/c1-18(28)3-4-26(9-18)15-14(11-6-21-22-7-11)20-10-27-16(15)24-17(25-27)23-13-2-5-29-8-12(13)19/h6-7,10,12-13,28H,2-5,8-9H2,1H3,(H,21,22)(H,23,25)/t12-,13+,18-/m1/s1.
What are the key properties of (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol?
(3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 402.43 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-7-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 177003530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).