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(3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol

C24H25ClF2N6O2 — CID 123272562

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol
SMILESO[C@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1COc1cnc(N2CC[C@@H](c3cc(F)ccc3F)C2)nc1
InChIInChI=1S/C24H25ClF2N6O2/c25-17-8-28-23(29-9-17)33-6-4-16(22(34)13-33)14-35-19-10-30-24(31-11-19)32-5-3-15(12-32)20-7-18(26)1-2-21(20)27/h1-2,7-11,15-16,22,34H,3-6,12-14H2/t15-,16-,22+/m1/s1
InChIKeyREDGPCMVRPQGPM-MCFFVMPBSA-N
MW502.95 g/mol
LogP3.46
Rot. Bonds6

About (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol

(3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol (PubChem CID 123272562) has the molecular formula C24H25ClF2N6O2 and a molecular weight of 502.95 g/mol. Its IUPAC name is (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol
PubChem CID123272562
Molecular FormulaC24H25ClF2N6O2
Molecular Weight502.95 g/mol
Exact Mass502.17
IUPAC Name(3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol
SMILESO[C@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1COc1cnc(N2CC[C@@H](c3cc(F)ccc3F)C2)nc1
InChIInChI=1S/C24H25ClF2N6O2/c25-17-8-28-23(29-9-17)33-6-4-16(22(34)13-33)14-35-19-10-30-24(31-11-19)32-5-3-15(12-32)20-7-18(26)1-2-21(20)27/h1-2,7-11,15-16,22,34H,3-6,12-14H2/t15-,16-,22+/m1/s1
InChIKeyREDGPCMVRPQGPM-MCFFVMPBSA-N
XLogP3.46
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.95
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol (CID 123272562) is (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol is O[C@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1COc1cnc(N2CC[C@@H](c3cc(F)ccc3F)C2)nc1.
What is the InChIKey of (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol?
The InChIKey is REDGPCMVRPQGPM-MCFFVMPBSA-N. The full InChI is InChI=1S/C24H25ClF2N6O2/c25-17-8-28-23(29-9-17)33-6-4-16(22(34)13-33)14-35-19-10-30-24(31-11-19)32-5-3-15(12-32)20-7-18(26)1-2-21(20)27/h1-2,7-11,15-16,22,34H,3-6,12-14H2/t15-,16-,22+/m1/s1.
What are the key properties of (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol?
(3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol has a molecular weight of 502.95 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-chloropyrimidin-2-yl)-4-[[2-[(3S)-3-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]piperidin-3-ol is sourced from PubChem (CID 123272562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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