(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

C29H41FN6 — CID 171539449

IUPAC(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCN1CCN(CC2CCN(c3ccnc(N4CC[C@@H]5[C@H]4CCCN5c4cccc(F)c4)c3)CC2)CC1
InChIInChI=1S/C29H41FN6/c1-32-16-18-33(19-17-32)22-23-8-13-34(14-9-23)25-7-11-31-29(21-25)36-15-10-28-27(36)6-3-12-35(28)26-5-2-4-24(30)20-26/h2,4-5,7,11,20-21,23,27-28H,3,6,8-10,12-19,22H2,1H3/t27-,28-/m1/s1
InChIKeyWKMGZNYEKOQPRU-VSGBNLITSA-N
MW492.69 g/mol
LogP3.93
Rot. Bonds5

About (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine

(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (PubChem CID 171539449) has the molecular formula C29H41FN6 and a molecular weight of 492.69 g/mol. Its IUPAC name is (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
PubChem CID171539449
Molecular FormulaC29H41FN6
Molecular Weight492.69 g/mol
Exact Mass492.34
IUPAC Name(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
SMILESCN1CCN(CC2CCN(c3ccnc(N4CC[C@@H]5[C@H]4CCCN5c4cccc(F)c4)c3)CC2)CC1
InChIInChI=1S/C29H41FN6/c1-32-16-18-33(19-17-32)22-23-8-13-34(14-9-23)25-7-11-31-29(21-25)36-15-10-28-27(36)6-3-12-35(28)26-5-2-4-24(30)20-26/h2,4-5,7,11,20-21,23,27-28H,3,6,8-10,12-19,22H2,1H3/t27-,28-/m1/s1
InChIKeyWKMGZNYEKOQPRU-VSGBNLITSA-N
XLogP3.93
TPSA29.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The IUPAC name of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine (CID 171539449) is (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is CN1CCN(CC2CCN(c3ccnc(N4CC[C@@H]5[C@H]4CCCN5c4cccc(F)c4)c3)CC2)CC1.
What is the InChIKey of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
The InChIKey is WKMGZNYEKOQPRU-VSGBNLITSA-N. The full InChI is InChI=1S/C29H41FN6/c1-32-16-18-33(19-17-32)22-23-8-13-34(14-9-23)25-7-11-31-29(21-25)36-15-10-28-27(36)6-3-12-35(28)26-5-2-4-24(30)20-26/h2,4-5,7,11,20-21,23,27-28H,3,6,8-10,12-19,22H2,1H3/t27-,28-/m1/s1.
What are the key properties of (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine?
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine has a molecular weight of 492.69 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 171539449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).