3-[4-[3-fluoro-5-[[(2S)-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

C29H37FN8O — CID 67622831

IUPAC3-[4-[3-fluoro-5-[[(2S)-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)CC2)c1
InChIInChI=1S/C29H37FN8O/c1-20-3-2-8-37(20)16-21-11-23(30)13-26(12-21)39-25-5-9-36(10-6-25)18-24(14-31)38-17-22(15-35-38)28-27-4-7-32-29(27)34-19-33-28/h4,7,11-13,15,17,19-20,24-25H,2-3,5-6,8-10,14,16,18,31H2,1H3,(H,32,33,34)/t20-,24?/m0/s1
InChIKeyLQQSRBJGWOKMON-QHELBMECSA-N
MW532.67 g/mol
LogP3.99
Rot. Bonds9

About 3-[4-[3-fluoro-5-[[(2S)-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-[4-[3-fluoro-5-[[(2S)-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 67622831) has the molecular formula C29H37FN8O and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[[(2S)-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-[4-[3-fluoro-5-[[(2S)-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 CID67622831
Molecular FormulaC29H37FN8O
Molecular Weight532.67 g/mol
Exact Mass532.31
IUPAC Name3-[4-[3-fluoro-5-[[(2S)-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)CC2)c1
InChIInChI=1S/C29H37FN8O/c1-20-3-2-8-37(20)16-21-11-23(30)13-26(12-21)39-25-5-9-36(10-6-25)18-24(14-31)38-17-22(15-35-38)28-27-4-7-32-29(27)34-19-33-28/h4,7,11-13,15,17,19-20,24-25H,2-3,5-6,8-10,14,16,18,31H2,1H3,(H,32,33,34)/t20-,24?/m0/s1
InChIKeyLQQSRBJGWOKMON-QHELBMECSA-N
XLogP3.99
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-fluoro-5-[[(2S)-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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[[(2S)-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-[4-[3-fluoro-5-[[(2S)-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 67622831) is 3-[4-[3-fluoro-5-[[(2S)-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-[4-[3-fluoro-5-[[(2S)-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-[4-[3-fluoro-5-[[(2S)-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)CC2)c1.
What is the InChIKey of 3-[4-[3-fluoro-5-[[(2S)-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 LQQSRBJGWOKMON-QHELBMECSA-N. The full InChI is InChI=1S/C29H37FN8O/c1-20-3-2-8-37(20)16-21-11-23(30)13-26(12-21)39-25-5-9-36(10-6-25)18-24(14-31)38-17-22(15-35-38)28-27-4-7-32-29(27)34-19-33-28/h4,7,11-13,15,17,19-20,24-25H,2-3,5-6,8-10,14,16,18,31H2,1H3,(H,32,33,34)/t20-,24?/m0/s1.
What are the key properties of 3-[4-[3-fluoro-5-[[(2S)-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-[4-[3-fluoro-5-[[(2S)-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 532.67 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[[(2S)-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 67622831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).