3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine

C29H36F2N8O — CID 67631136

IUPAC3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine
SMILESC[C@@H]1CCCN1Cc1cc(F)cc(OC2CCN(CC(CN)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2F)c1
InChIInChI=1S/C29H36F2N8O/c1-19-3-2-7-38(19)14-20-9-22(30)11-24(10-20)40-27-5-8-37(17-26(27)31)16-23(12-32)39-15-21(13-36-39)28-25-4-6-33-29(25)35-18-34-28/h4,6,9-11,13,15,18-19,23,26-27H,2-3,5,7-8,12,14,16-17,32H2,1H3,(H,33,34,35)/t19-,23?,26?,27?/m1/s1
InChIKeyGUBLRVGULWGMEN-IPTSJDFWSA-N
MW550.66 g/mol
LogP3.94
Rot. Bonds9

About 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine

3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine (PubChem CID 67631136) has the molecular formula C29H36F2N8O and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine
PubChem CID67631136
Molecular FormulaC29H36F2N8O
Molecular Weight550.66 g/mol
Exact Mass550.30
IUPAC Name3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine
SMILESC[C@@H]1CCCN1Cc1cc(F)cc(OC2CCN(CC(CN)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2F)c1
InChIInChI=1S/C29H36F2N8O/c1-19-3-2-7-38(19)14-20-9-22(30)11-24(10-20)40-27-5-8-37(17-26(27)31)16-23(12-32)39-15-21(13-36-39)28-25-4-6-33-29(25)35-18-34-28/h4,6,9-11,13,15,18-19,23,26-27H,2-3,5,7-8,12,14,16-17,32H2,1H3,(H,33,34,35)/t19-,23?,26?,27?/m1/s1
InChIKeyGUBLRVGULWGMEN-IPTSJDFWSA-N
XLogP3.94
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mak-683
CID 121412508
7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 138712432
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
6-[7-methoxy-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-pyrrolidin-3-ylpyridin-2-amine
CID 134284285
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Idrx-42
CID 155587867
{trans-3-(4-{[4-{[(2S)-2-(hydroxymethyl) pyrrolidin-1-yl] methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 67954458
US11091495, Example 228
CID 152324986
5-[(2R)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 163322400
5-[(2R)-2-[5-fluoro-2-(2-fluoroethoxy)phenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 168287199
5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 168293042
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine (CID 67631136) is 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine is C[C@@H]1CCCN1Cc1cc(F)cc(OC2CCN(CC(CN)n3cc(-c4ncnc5[nH]ccc45)cn3)CC2F)c1.
What is the InChIKey of 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine?
The InChIKey is GUBLRVGULWGMEN-IPTSJDFWSA-N. The full InChI is InChI=1S/C29H36F2N8O/c1-19-3-2-7-38(19)14-20-9-22(30)11-24(10-20)40-27-5-8-37(17-26(27)31)16-23(12-32)39-15-21(13-36-39)28-25-4-6-33-29(25)35-18-34-28/h4,6,9-11,13,15,18-19,23,26-27H,2-3,5,7-8,12,14,16-17,32H2,1H3,(H,33,34,35)/t19-,23?,26?,27?/m1/s1.
What are the key properties of 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine?
3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine has a molecular weight of 550.66 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[3-fluoro-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenoxy]piperidin-1-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 67631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).