(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol

C30H32FN7O2 — CID 90064907

IUPAC(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCOc1nc(N2CCN(C[C@H](C)O)CC2)ccc1-c1cnc2[nH]cc(-c3cnn(Cc4cccc(F)c4)c3)c2c1
InChIInChI=1S/C30H32FN7O2/c1-20(39)17-36-8-10-37(11-9-36)28-7-6-25(30(35-28)40-2)22-13-26-27(16-33-29(26)32-14-22)23-15-34-38(19-23)18-21-4-3-5-24(31)12-21/h3-7,12-16,19-20,39H,8-11,17-18H2,1-2H3,(H,32,33)/t20-/m0/s1
InChIKeyWNHGQLYCKLVMGG-FQEVSTJZSA-N
MW541.63 g/mol
LogP4.19
Rot. Bonds8

About (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol

(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol (PubChem CID 90064907) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol
PubChem CID90064907
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol
SMILESCOc1nc(N2CCN(C[C@H](C)O)CC2)ccc1-c1cnc2[nH]cc(-c3cnn(Cc4cccc(F)c4)c3)c2c1
InChIInChI=1S/C30H32FN7O2/c1-20(39)17-36-8-10-37(11-9-36)28-7-6-25(30(35-28)40-2)22-13-26-27(16-33-29(26)32-14-22)23-15-34-38(19-23)18-21-4-3-5-24(31)12-21/h3-7,12-16,19-20,39H,8-11,17-18H2,1-2H3,(H,32,33)/t20-/m0/s1
InChIKeyWNHGQLYCKLVMGG-FQEVSTJZSA-N
XLogP4.19
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol (CID 90064907) is (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol is COc1nc(N2CCN(C[C@H](C)O)CC2)ccc1-c1cnc2[nH]cc(-c3cnn(Cc4cccc(F)c4)c3)c2c1.
What is the InChIKey of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
The InChIKey is WNHGQLYCKLVMGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-20(39)17-36-8-10-37(11-9-36)28-7-6-25(30(35-28)40-2)22-13-26-27(16-33-29(26)32-14-22)23-15-34-38(19-23)18-21-4-3-5-24(31)12-21/h3-7,12-16,19-20,39H,8-11,17-18H2,1-2H3,(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol?
(2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol has a molecular weight of 541.63 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90064907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).