(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine

C33H34N6 — CID 170705099

IUPAC(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine
SMILESCc1cccnc1-c1ccc(-c2c[nH]c3nnc(-c4ccc5c(c4)CC[C@@](N)(N4CCCC4)CC5)cc23)cc1
InChIInChI=1S/C33H34N6/c1-22-5-4-16-35-31(22)25-9-7-24(8-10-25)29-21-36-32-28(29)20-30(37-38-32)27-11-6-23-12-14-33(34,15-13-26(23)19-27)39-17-2-3-18-39/h4-11,16,19-21H,2-3,12-15,17-18,34H2,1H3,(H,36,38)/t33-/m0/s1
InChIKeyZARREKYXGZCJJM-XIFFEERXSA-N
MW514.68 g/mol
LogP6.29
Rot. Bonds4

About (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine

(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine (PubChem CID 170705099) has the molecular formula C33H34N6 and a molecular weight of 514.68 g/mol. Its IUPAC name is (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine.

Molecular Properties

Compound Name(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine
PubChem CID170705099
Molecular FormulaC33H34N6
Molecular Weight514.68 g/mol
Exact Mass514.28
IUPAC Name(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine
SMILESCc1cccnc1-c1ccc(-c2c[nH]c3nnc(-c4ccc5c(c4)CC[C@@](N)(N4CCCC4)CC5)cc23)cc1
InChIInChI=1S/C33H34N6/c1-22-5-4-16-35-31(22)25-9-7-24(8-10-25)29-21-36-32-28(29)20-30(37-38-32)27-11-6-23-12-14-33(34,15-13-26(23)19-27)39-17-2-3-18-39/h4-11,16,19-21H,2-3,12-15,17-18,34H2,1H3,(H,36,38)/t33-/m0/s1
InChIKeyZARREKYXGZCJJM-XIFFEERXSA-N
XLogP6.29
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine?
The IUPAC name of (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine (CID 170705099) is (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine.
What is the SMILES notation for (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine?
The canonical SMILES for (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine is Cc1cccnc1-c1ccc(-c2c[nH]c3nnc(-c4ccc5c(c4)CC[C@@](N)(N4CCCC4)CC5)cc23)cc1.
What is the InChIKey of (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine?
The InChIKey is ZARREKYXGZCJJM-XIFFEERXSA-N. The full InChI is InChI=1S/C33H34N6/c1-22-5-4-16-35-31(22)25-9-7-24(8-10-25)29-21-36-32-28(29)20-30(37-38-32)27-11-6-23-12-14-33(34,15-13-26(23)19-27)39-17-2-3-18-39/h4-11,16,19-21H,2-3,12-15,17-18,34H2,1H3,(H,36,38)/t33-/m0/s1.
What are the key properties of (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine?
(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine has a molecular weight of 514.68 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine is sourced from PubChem (CID 170705099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).