N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide

C29H36BrFN6OS — CID 156638953

IUPACN-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
SMILESCC1(C)CC(CCC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cccc(Br)n2)CN1
InChIInChI=1S/C29H36BrFN6OS/c1-28(2,3)22-15-13-19(26(31)35-22)27(38)37-39-25-11-7-10-24(36-25)34-21(20-8-6-9-23(30)33-20)14-12-18-16-29(4,5)32-17-18/h6-11,13,15,18,21,32H,12,14,16-17H2,1-5H3,(H,34,36)(H,37,38)
InChIKeyGGKPTZDGACVIPY-UHFFFAOYSA-N
MW615.62 g/mol
LogP6.83
Rot. Bonds9

About N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide

N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide (PubChem CID 156638953) has the molecular formula C29H36BrFN6OS and a molecular weight of 615.62 g/mol. Its IUPAC name is N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
PubChem CID156638953
Molecular FormulaC29H36BrFN6OS
Molecular Weight615.62 g/mol
Exact Mass614.18
IUPAC NameN-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide
SMILESCC1(C)CC(CCC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cccc(Br)n2)CN1
InChIInChI=1S/C29H36BrFN6OS/c1-28(2,3)22-15-13-19(26(31)35-22)27(38)37-39-25-11-7-10-24(36-25)34-21(20-8-6-9-23(30)33-20)14-12-18-16-29(4,5)32-17-18/h6-11,13,15,18,21,32H,12,14,16-17H2,1-5H3,(H,34,36)(H,37,38)
InChIKeyGGKPTZDGACVIPY-UHFFFAOYSA-N
XLogP6.83
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide (CID 156638953) is N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide is CC1(C)CC(CCC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cccc(Br)n2)CN1.
What is the InChIKey of N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?
The InChIKey is GGKPTZDGACVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrFN6OS/c1-28(2,3)22-15-13-19(26(31)35-22)27(38)37-39-25-11-7-10-24(36-25)34-21(20-8-6-9-23(30)33-20)14-12-18-16-29(4,5)32-17-18/h6-11,13,15,18,21,32H,12,14,16-17H2,1-5H3,(H,34,36)(H,37,38).
What are the key properties of N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide?
N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide has a molecular weight of 615.62 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[1-(6-bromo-2-pyridinyl)-3-(5,5-dimethylpyrrolidin-3-yl)propyl]amino]-2-pyridinyl]sulfanyl]-6-tert-butyl-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 156638953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).