5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile

C23H21F2N5O3 — CID 177200474

IUPAC5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(OC[C@H]2CC3(C(=O)N4N=CC[C@@H]4c4cc(F)c(CO)cc4F)CC2C3)cn1
InChIInChI=1S/C23H21F2N5O3/c24-18-4-17(19(25)3-13(18)11-31)20-1-2-29-30(20)22(32)23-5-14(6-23)15(7-23)12-33-21-10-27-16(8-26)9-28-21/h2-4,9-10,14-15,20,31H,1,5-7,11-12H2/t14?,15-,20-,23?/m1/s1
InChIKeyQYMHWYRBKQBTCQ-LSTNVJAZSA-N
MW453.45 g/mol
LogP2.87
Rot. Bonds6

About 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile

5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile (PubChem CID 177200474) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile
PubChem CID177200474
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(OC[C@H]2CC3(C(=O)N4N=CC[C@@H]4c4cc(F)c(CO)cc4F)CC2C3)cn1
InChIInChI=1S/C23H21F2N5O3/c24-18-4-17(19(25)3-13(18)11-31)20-1-2-29-30(20)22(32)23-5-14(6-23)15(7-23)12-33-21-10-27-16(8-26)9-28-21/h2-4,9-10,14-15,20,31H,1,5-7,11-12H2/t14?,15-,20-,23?/m1/s1
InChIKeyQYMHWYRBKQBTCQ-LSTNVJAZSA-N
XLogP2.87
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile (CID 177200474) is 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile is N#Cc1cnc(OC[C@H]2CC3(C(=O)N4N=CC[C@@H]4c4cc(F)c(CO)cc4F)CC2C3)cn1.
What is the InChIKey of 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile?
The InChIKey is QYMHWYRBKQBTCQ-LSTNVJAZSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c24-18-4-17(19(25)3-13(18)11-31)20-1-2-29-30(20)22(32)23-5-14(6-23)15(7-23)12-33-21-10-27-16(8-26)9-28-21/h2-4,9-10,14-15,20,31H,1,5-7,11-12H2/t14?,15-,20-,23?/m1/s1.
What are the key properties of 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile?
5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile has a molecular weight of 453.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-4-[(3R)-3-[2,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydropyrazole-2-carbonyl]-2-bicyclo[2.1.1]hexanyl]methoxy]pyrazine-2-carbonitrile is sourced from PubChem (CID 177200474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).